N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide

C148H191N45O9S15 — CID 158404485

IUPACN-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
SMILESC=S1(=O)CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CC1.CCCN1CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CC1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC(C)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCNCC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCN(C)C)cc3s2)nc1
InChIInChI=1S/C24H33N7OS2.C22H28N6O2S3.C21H27N7OS2.C21H29N7OS2.C21H26N6OS2.C20H24N6O2S2.C19H24N6OS2/c1-4-7-30-8-10-31(11-9-30)22(32)18-5-6-20-21(12-18)34-24(29-20)28-14-17(2)13-25-23-26-15-19(33-3)16-27-23;1-15(11-23-21-24-13-17(31-2)14-25-21)12-26-22-27-18-5-4-16(10-19(18)32-22)20(29)28-6-8-33(3,30)9-7-28;1-14(10-23-20-24-12-16(30-2)13-25-20)11-26-21-27-17-4-3-15(9-18(17)31-21)19(29)28-7-5-22-6-8-28;1-14(10-23-20-24-12-16(30-4)13-25-20)11-26-21-27-17-6-5-15(9-18(17)31-21)19(29)22-7-8-28(2)3;1-13(7-22-20-23-9-16(29-3)10-24-20)8-25-21-26-17-5-4-15(6-18(17)30-21)19(28)27-11-14(2)12-27;1-12(7-22-19-23-10-15(29-3)11-24-19)8-25-20-26-16-5-4-14(6-17(16)30-20)18(28)21-9-13(2)27;1-12(8-20-18-21-10-14(27-4)11-22-18)9-23-19-24-15-6-5-13(7-16(15)28-19)17(26)25(2)3/h5-6,12,15-17H,4,7-11,13-14H2,1-3H3,(H,28,29)(H,25,26,27);4-5,10,13-15H,3,6-9,11-12H2,1-2H3,(H,26,27)(H,23,24,25);3-4,9,12-14,22H,5-8,10-11H2,1-2H3,(H,26,27)(H,23,24,25);5-6,9,12-14H,7-8,10-11H2,1-4H3,(H,22,29)(H,26,27)(H,23,24,25);4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,25,26)(H,22,23,24);4-6,10-12H,7-9H2,1-3H3,(H,21,28)(H,25,26)(H,22,23,24);5-7,10-12H,8-9H2,1-4H3,(H,23,24)(H,20,21,22)/t17-;15-;2*14-;13-;2*12-/m0000000/s1
InChIKeyGYMXUOWROJTUQP-GEOAGLQLSA-N
MW3225.47 g/mol
LogP24.57
Rot. Bonds63

About N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide

N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 158404485) has the molecular formula C148H191N45O9S15 and a molecular weight of 3225.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
PubChem CID158404485
Molecular FormulaC148H191N45O9S15
Molecular Weight3225.47 g/mol
Exact Mass3222.17
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide
SMILESC=S1(=O)CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CC1.CCCN1CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CC1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC(C)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCNCC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCN(C)C)cc3s2)nc1
InChIInChI=1S/C24H33N7OS2.C22H28N6O2S3.C21H27N7OS2.C21H29N7OS2.C21H26N6OS2.C20H24N6O2S2.C19H24N6OS2/c1-4-7-30-8-10-31(11-9-30)22(32)18-5-6-20-21(12-18)34-24(29-20)28-14-17(2)13-25-23-26-15-19(33-3)16-27-23;1-15(11-23-21-24-13-17(31-2)14-25-21)12-26-22-27-18-5-4-16(10-19(18)32-22)20(29)28-6-8-33(3,30)9-7-28;1-14(10-23-20-24-12-16(30-2)13-25-20)11-26-21-27-17-4-3-15(9-18(17)31-21)19(29)28-7-5-22-6-8-28;1-14(10-23-20-24-12-16(30-4)13-25-20)11-26-21-27-17-6-5-15(9-18(17)31-21)19(29)22-7-8-28(2)3;1-13(7-22-20-23-9-16(29-3)10-24-20)8-25-21-26-17-5-4-15(6-18(17)30-21)19(28)27-11-14(2)12-27;1-12(7-22-19-23-10-15(29-3)11-24-19)8-25-20-26-16-5-4-14(6-17(16)30-20)18(28)21-9-13(2)27;1-12(8-20-18-21-10-14(27-4)11-22-18)9-23-19-24-15-6-5-13(7-16(15)28-19)17(26)25(2)3/h5-6,12,15-17H,4,7-11,13-14H2,1-3H3,(H,28,29)(H,25,26,27);4-5,10,13-15H,3,6-9,11-12H2,1-2H3,(H,26,27)(H,23,24,25);3-4,9,12-14,22H,5-8,10-11H2,1-2H3,(H,26,27)(H,23,24,25);5-6,9,12-14H,7-8,10-11H2,1-4H3,(H,22,29)(H,26,27)(H,23,24,25);4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,25,26)(H,22,23,24);4-6,10-12H,7-9H2,1-3H3,(H,21,28)(H,25,26)(H,22,23,24);5-7,10-12H,8-9H2,1-4H3,(H,23,24)(H,20,21,22)/t17-;15-;2*14-;13-;2*12-/m0000000/s1
InChIKeyGYMXUOWROJTUQP-GEOAGLQLSA-N
XLogP24.57
TPSA651.51 Ų
H-Bond Donors17
H-Bond Acceptors61
Rotatable Bonds63
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003225.47
LogP ≤ 524.57
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

7-azaspiro[3.5]nonan-7-yl-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-[2-(2,2-difluoropropyl)-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone;2-[[(2S)-3-[[5-(difluoromethylsulfanyl)pyrimidin-2-yl]amino]-2-methylpropyl]amino]-N,N-dimethyl-1,3-benzothiazole-6-carboxamide;sulfane
CID 161240235
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 161734112
N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653438
N-[[4-methyl-5-[[2-[[(2S)-2-methyl-3-[[6-[(4-oxo-1,3-thiazolidin-2-ylidene)carbamoyl]-1,3-benzothiazol-2-yl]amino]propyl]amino]pyrimidin-5-yl]sulfanylmethyl]-1,2,4-triazol-3-yl]methyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
CID 154653886
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]methylamino]-1,3-benzothiazol-6-yl]methanone
CID 154654001
6,8-dihydro-5H-1,7-naphthyridin-7-yl-[2-[[(1S,3S)-3-[[5-[[2-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazole-6-carbonyl]-2,7-diazaspiro[4.4]nonan-3-yl]methylsulfanyl]pyrimidin-2-yl]amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
CID 155005875
4-[[5-amino-1-[4-(2-aminoethylamino)pyrimidin-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-benzylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 157111503
8a-ethyl-7-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one;2-azaspiro[3.3]heptan-2-yl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(dimethylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[3-(methylamino)azetidin-1-yl]-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;2-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 157236389
8-(3,5-dimethylanilino)-N,N-dimethyl-[1,3]thiazolo[4,5-h]quinazoline-2-carboxamide;[8-(3,5-dimethylanilino)-[1,3]thiazolo[5,4-h]quinazolin-2-yl]-piperazin-1-ylmethanone;N,N-dimethyl-8-[3-(2-oxopropyl)anilino]-[1,3]thiazolo[5,4-h]quinazoline-2-carboxamide;3-[[2-(piperazine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-(piperazine-1-carbonyl)-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 157302326
N-(4H-imidazol-2-ylmethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N-methyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide;1-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]azetidine-2-carboxylic acid;bis(2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide);2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 157313733
1-(1-adamantyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone
CID 157374952
1-(1-Adamantyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-cyclobutyl-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(1-methylcyclopropyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;1-(3-methylphenyl)-2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone;2-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-phenylethanone
CID 157374955

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide (CID 158404485) is N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide is C=S1(=O)CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CC1.CCCN1CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CC1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)C)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC(C)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CCNCC4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCC(C)=O)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCN(C)C)cc3s2)nc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is GYMXUOWROJTUQP-GEOAGLQLSA-N. The full InChI is InChI=1S/C24H33N7OS2.C22H28N6O2S3.C21H27N7OS2.C21H29N7OS2.C21H26N6OS2.C20H24N6O2S2.C19H24N6OS2/c1-4-7-30-8-10-31(11-9-30)22(32)18-5-6-20-21(12-18)34-24(29-20)28-14-17(2)13-25-23-26-15-19(33-3)16-27-23;1-15(11-23-21-24-13-17(31-2)14-25-21)12-26-22-27-18-5-4-16(10-19(18)32-22)20(29)28-6-8-33(3,30)9-7-28;1-14(10-23-20-24-12-16(30-2)13-25-20)11-26-21-27-17-4-3-15(9-18(17)31-21)19(29)28-7-5-22-6-8-28;1-14(10-23-20-24-12-16(30-4)13-25-20)11-26-21-27-17-6-5-15(9-18(17)31-21)19(29)22-7-8-28(2)3;1-13(7-22-20-23-9-16(29-3)10-24-20)8-25-21-26-17-5-4-15(6-18(17)30-21)19(28)27-11-14(2)12-27;1-12(7-22-19-23-10-15(29-3)11-24-19)8-25-20-26-16-5-4-14(6-17(16)30-20)18(28)21-9-13(2)27;1-12(8-20-18-21-10-14(27-4)11-22-18)9-23-19-24-15-6-5-13(7-16(15)28-19)17(26)25(2)3/h5-6,12,15-17H,4,7-11,13-14H2,1-3H3,(H,28,29)(H,25,26,27);4-5,10,13-15H,3,6-9,11-12H2,1-2H3,(H,26,27)(H,23,24,25);3-4,9,12-14,22H,5-8,10-11H2,1-2H3,(H,26,27)(H,23,24,25);5-6,9,12-14H,7-8,10-11H2,1-4H3,(H,22,29)(H,26,27)(H,23,24,25);4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,25,26)(H,22,23,24);4-6,10-12H,7-9H2,1-3H3,(H,21,28)(H,25,26)(H,22,23,24);5-7,10-12H,8-9H2,1-4H3,(H,23,24)(H,20,21,22)/t17-;15-;2*14-;13-;2*12-/m0000000/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 3225.47 g/mol, XLogP of 24.57, 63 rotatable bonds, 17 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;N,N-dimethyl-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;(3-methylazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(1-methylidene-1-oxo-1,4-thiazinan-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(4-propylpiperazin-1-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(2-oxopropyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 158404485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).