(2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide

C149H180N44O10S14 — CID 158140875

IUPAC(2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide
SMILESC#CC1CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)C1.C#CCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CCC1CN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CCO1.CCCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.COCCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(COC5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)Nc4cnn(C)c4)cc3s2)nc1
InChIInChI=1S/C23H30N6O2S2.C23H26N6OS2.C22H26N6O2S2.C21H24N8OS2.C20H26N6O2S2.C20H26N6OS2.C20H22N6OS2/c1-4-17-14-29(7-8-31-17)21(30)16-5-6-19-20(9-16)33-23(28-19)27-11-15(2)10-24-22-25-12-18(32-3)13-26-22;1-4-16-7-8-29(14-16)21(30)17-5-6-19-20(9-17)32-23(28-19)27-11-15(2)10-24-22-25-12-18(31-3)13-26-22;1-14(6-23-20-24-8-16(31-2)9-25-20)7-26-21-27-17-4-3-15(5-18(17)32-21)19(29)28-10-22(11-28)12-30-13-22;1-13(7-22-20-23-10-16(31-3)11-24-20)8-25-21-28-17-5-4-14(6-18(17)32-21)19(30)27-15-9-26-29(2)12-15;1-13(9-22-19-23-11-15(29-3)12-24-19)10-25-20-26-16-5-4-14(8-17(16)30-20)18(27)21-6-7-28-2;2*1-4-7-21-18(27)14-5-6-16-17(8-14)29-20(26-16)25-10-13(2)9-22-19-23-11-15(28-3)12-24-19/h5-6,9,12-13,15,17H,4,7-8,10-11,14H2,1-3H3,(H,27,28)(H,24,25,26);1,5-6,9,12-13,15-16H,7-8,10-11,14H2,2-3H3,(H,27,28)(H,24,25,26);3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,26,27)(H,23,24,25);4-6,9-13H,7-8H2,1-3H3,(H,25,28)(H,27,30)(H,22,23,24);4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,21,27)(H,25,26)(H,22,23,24);5-6,8,11-13H,4,7,9-10H2,1-3H3,(H,21,27)(H,25,26)(H,22,23,24);1,5-6,8,11-13H,7,9-10H2,2-3H3,(H,21,27)(H,25,26)(H,22,23,24)/t15-,17?;15-,16?;14-;4*13-/m0000000/s1
InChIKeyFTXPMTHPZACNMP-JLNABBDKSA-N
MW3196.31 g/mol
LogP26.46
Rot. Bonds64

About (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide

(2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide (PubChem CID 158140875) has the molecular formula C149H180N44O10S14 and a molecular weight of 3196.31 g/mol. Its IUPAC name is (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide
PubChem CID158140875
Molecular FormulaC149H180N44O10S14
Molecular Weight3196.31 g/mol
Exact Mass3193.10
IUPAC Name(2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide
SMILESC#CC1CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)C1.C#CCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CCC1CN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CCO1.CCCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.COCCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(COC5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)Nc4cnn(C)c4)cc3s2)nc1
InChIInChI=1S/C23H30N6O2S2.C23H26N6OS2.C22H26N6O2S2.C21H24N8OS2.C20H26N6O2S2.C20H26N6OS2.C20H22N6OS2/c1-4-17-14-29(7-8-31-17)21(30)16-5-6-19-20(9-16)33-23(28-19)27-11-15(2)10-24-22-25-12-18(32-3)13-26-22;1-4-16-7-8-29(14-16)21(30)17-5-6-19-20(9-17)32-23(28-19)27-11-15(2)10-24-22-25-12-18(31-3)13-26-22;1-14(6-23-20-24-8-16(31-2)9-25-20)7-26-21-27-17-4-3-15(5-18(17)32-21)19(29)28-10-22(11-28)12-30-13-22;1-13(7-22-20-23-10-16(31-3)11-24-20)8-25-21-28-17-5-4-14(6-18(17)32-21)19(30)27-15-9-26-29(2)12-15;1-13(9-22-19-23-11-15(29-3)12-24-19)10-25-20-26-16-5-4-14(8-17(16)30-20)18(27)21-6-7-28-2;2*1-4-7-21-18(27)14-5-6-16-17(8-14)29-20(26-16)25-10-13(2)9-22-19-23-11-15(28-3)12-24-19/h5-6,9,12-13,15,17H,4,7-8,10-11,14H2,1-3H3,(H,27,28)(H,24,25,26);1,5-6,9,12-13,15-16H,7-8,10-11,14H2,2-3H3,(H,27,28)(H,24,25,26);3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,26,27)(H,23,24,25);4-6,9-13H,7-8H2,1-3H3,(H,25,28)(H,27,30)(H,22,23,24);4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,21,27)(H,25,26)(H,22,23,24);5-6,8,11-13H,4,7,9-10H2,1-3H3,(H,21,27)(H,25,26)(H,22,23,24);1,5-6,8,11-13H,7,9-10H2,2-3H3,(H,21,27)(H,25,26)(H,22,23,24)/t15-,17?;15-,16?;14-;4*13-/m0000000/s1
InChIKeyFTXPMTHPZACNMP-JLNABBDKSA-N
XLogP26.46
TPSA661.95 Ų
H-Bond Donors18
H-Bond Acceptors61
Rotatable Bonds64
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003196.31
LogP ≤ 526.46
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

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

Analyze (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide (CID 158140875) is (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide is C#CC1CCN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)C1.C#CCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CCC1CN(C(=O)c2ccc3nc(NC[C@@H](C)CNc4ncc(SC)cn4)sc3c2)CCO1.CCCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.COCCNC(=O)c1ccc2nc(NC[C@@H](C)CNc3ncc(SC)cn3)sc2c1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC5(COC5)C4)cc3s2)nc1.CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)Nc4cnn(C)c4)cc3s2)nc1.
What is the InChIKey of (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is FTXPMTHPZACNMP-JLNABBDKSA-N. The full InChI is InChI=1S/C23H30N6O2S2.C23H26N6OS2.C22H26N6O2S2.C21H24N8OS2.C20H26N6O2S2.C20H26N6OS2.C20H22N6OS2/c1-4-17-14-29(7-8-31-17)21(30)16-5-6-19-20(9-16)33-23(28-19)27-11-15(2)10-24-22-25-12-18(32-3)13-26-22;1-4-16-7-8-29(14-16)21(30)17-5-6-19-20(9-17)32-23(28-19)27-11-15(2)10-24-22-25-12-18(31-3)13-26-22;1-14(6-23-20-24-8-16(31-2)9-25-20)7-26-21-27-17-4-3-15(5-18(17)32-21)19(29)28-10-22(11-28)12-30-13-22;1-13(7-22-20-23-10-16(31-3)11-24-20)8-25-21-28-17-5-4-14(6-18(17)32-21)19(30)27-15-9-26-29(2)12-15;1-13(9-22-19-23-11-15(29-3)12-24-19)10-25-20-26-16-5-4-14(8-17(16)30-20)18(27)21-6-7-28-2;2*1-4-7-21-18(27)14-5-6-16-17(8-14)29-20(26-16)25-10-13(2)9-22-19-23-11-15(28-3)12-24-19/h5-6,9,12-13,15,17H,4,7-8,10-11,14H2,1-3H3,(H,27,28)(H,24,25,26);1,5-6,9,12-13,15-16H,7-8,10-11,14H2,2-3H3,(H,27,28)(H,24,25,26);3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,26,27)(H,23,24,25);4-6,9-13H,7-8H2,1-3H3,(H,25,28)(H,27,30)(H,22,23,24);4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,21,27)(H,25,26)(H,22,23,24);5-6,8,11-13H,4,7,9-10H2,1-3H3,(H,21,27)(H,25,26)(H,22,23,24);1,5-6,8,11-13H,7,9-10H2,2-3H3,(H,21,27)(H,25,26)(H,22,23,24)/t15-,17?;15-,16?;14-;4*13-/m0000000/s1.
What are the key properties of (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide?
(2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 3196.31 g/mol, XLogP of 26.46, 64 rotatable bonds, 18 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylmorpholin-4-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;(3-ethynylpyrrolidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone;N-(2-methoxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide;[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-propyl-1,3-benzothiazole-6-carboxamide;2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-prop-2-ynyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 158140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).