1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide

C135H135N31O12S8 — CID 162067762

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
InChIInChI=1S/C29H29N5O2S.C28H28N10O3S.C27H27N5O2S2.C26H26N6O2S2.C25H25N5O3S2/c1-34(2)24-10-11-25-26(17-24)37-29(32-25)33-28(36)23-5-3-4-19(16-23)18-31-27(35)22-8-6-20(7-9-22)21-12-14-30-15-13-21;1-37(2)19-11-12-20-21(14-19)42-28(31-20)32-26(39)18-10-6-7-16(13-18)15-30-27(40)22-23(17-8-4-3-5-9-17)38(36-33-22)25-24(29)34-41-35-25;1-32(2)20-6-7-21-24(15-20)36-27(30-21)31-25(33)19-5-3-4-17(14-19)16-29-26(34)23-9-8-22(35-23)18-10-12-28-13-11-18;1-32(2)19-6-7-20-22(13-19)36-26(30-20)31-23(33)18-5-3-4-16(12-18)14-28-24(34)21-15-35-25(29-21)17-8-10-27-11-9-17;1-30(2)17-6-7-18-22(11-17)35-25(28-18)29-23(31)16-5-3-4-15(10-16)12-27-24(32)21-9-8-20(34-21)19-13-26-14-33-19/h3-9,12-16,24H,10-11,17-18H2,1-2H3,(H,31,35)(H,32,33,36);3-10,13,19H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,40)(H,31,32,39);3-5,8-14,20H,6-7,15-16H2,1-2H3,(H,29,34)(H,30,31,33);3-5,8-12,15,19H,6-7,13-14H2,1-2H3,(H,28,34)(H,30,31,33);3-5,8-10,13-14,17H,6-7,11-12H2,1-2H3,(H,27,32)(H,28,29,31)/t24-;19-;20-;19-;17-/m00000/s1
InChIKeyZARHAIDFSGLLOK-ZCWXCLBGSA-N
MW2640.31 g/mol
LogP21.35
Rot. Bonds36

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide (PubChem CID 162067762) has the molecular formula C135H135N31O12S8 and a molecular weight of 2640.31 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
PubChem CID162067762
Molecular FormulaC135H135N31O12S8
Molecular Weight2640.31 g/mol
Exact Mass2637.87
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
InChIInChI=1S/C29H29N5O2S.C28H28N10O3S.C27H27N5O2S2.C26H26N6O2S2.C25H25N5O3S2/c1-34(2)24-10-11-25-26(17-24)37-29(32-25)33-28(36)23-5-3-4-19(16-23)18-31-27(35)22-8-6-20(7-9-22)21-12-14-30-15-13-21;1-37(2)19-11-12-20-21(14-19)42-28(31-20)32-26(39)18-10-6-7-16(13-18)15-30-27(40)22-23(17-8-4-3-5-9-17)38(36-33-22)25-24(29)34-41-35-25;1-32(2)20-6-7-21-24(15-20)36-27(30-21)31-25(33)19-5-3-4-17(14-19)16-29-26(34)23-9-8-22(35-23)18-10-12-28-13-11-18;1-32(2)19-6-7-20-22(13-19)36-26(30-20)31-23(33)18-5-3-4-16(12-18)14-28-24(34)21-15-35-25(29-21)17-8-10-27-11-9-17;1-30(2)17-6-7-18-22(11-17)35-25(28-18)29-23(31)16-5-3-4-15(10-16)12-27-24(32)21-9-8-20(34-21)19-13-26-14-33-19/h3-9,12-16,24H,10-11,17-18H2,1-2H3,(H,31,35)(H,32,33,36);3-10,13,19H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,40)(H,31,32,39);3-5,8-14,20H,6-7,15-16H2,1-2H3,(H,29,34)(H,30,31,33);3-5,8-12,15,19H,6-7,13-14H2,1-2H3,(H,28,34)(H,30,31,33);3-5,8-10,13-14,17H,6-7,11-12H2,1-2H3,(H,27,32)(H,28,29,31)/t24-;19-;20-;19-;17-/m00000/s1
InChIKeyZARHAIDFSGLLOK-ZCWXCLBGSA-N
XLogP21.35
TPSA544.89 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds36
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002640.31
LogP ≤ 521.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1041

Analyze 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide with MolForge

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Related Compounds

N-[4-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-(4-benzoylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2R)-2-methylpiperazin-1-yl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]acetamide
CID 158093791
3-methyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide;2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;6-methyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-phenyl-1,3-oxazole-5-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-phenyl-3H-pyrrole-2-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-phenyl-1,3-thiazole-5-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenylthiophene-2-carboxamide
CID 158197427
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide;2-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-1,3-dioxoisoindole-5-carboxamide;4-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 158459914
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-4-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(5-methyl-3-pyridinyl)thiophene-2-carboxamide;N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;bis(N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-pyridin-3-ylthiophene-2-carboxamide)
CID 159023990
3-methyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide;2-methyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide;6-methyl-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-phenyl-1,3-oxazole-5-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-phenyl-3H-pyrrole-4-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-phenyl-1,3-thiazole-5-carboxamide;N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-phenylthiophene-2-carboxamide
CID 159334898
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-methyltriazole-4-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(2H-pyrrol-4-yl)benzoyl]amino]methyl]benzamide
CID 160529510
4-methyl-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide;N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide;N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[4-(1,3-oxazol-5-yl)benzoyl]amino]methyl]benzamide;N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 161571566

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide (CID 162067762) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)s4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1.CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The InChIKey is ZARHAIDFSGLLOK-ZCWXCLBGSA-N. The full InChI is InChI=1S/C29H29N5O2S.C28H28N10O3S.C27H27N5O2S2.C26H26N6O2S2.C25H25N5O3S2/c1-34(2)24-10-11-25-26(17-24)37-29(32-25)33-28(36)23-5-3-4-19(16-23)18-31-27(35)22-8-6-20(7-9-22)21-12-14-30-15-13-21;1-37(2)19-11-12-20-21(14-19)42-28(31-20)32-26(39)18-10-6-7-16(13-18)15-30-27(40)22-23(17-8-4-3-5-9-17)38(36-33-22)25-24(29)34-41-35-25;1-32(2)20-6-7-21-24(15-20)36-27(30-21)31-25(33)19-5-3-4-17(14-19)16-29-26(34)23-9-8-22(35-23)18-10-12-28-13-11-18;1-32(2)19-6-7-20-22(13-19)36-26(30-20)31-23(33)18-5-3-4-16(12-18)14-28-24(34)21-15-35-25(29-21)17-8-10-27-11-9-17;1-30(2)17-6-7-18-22(11-17)35-25(28-18)29-23(31)16-5-3-4-15(10-16)12-27-24(32)21-9-8-20(34-21)19-13-26-14-33-19/h3-9,12-16,24H,10-11,17-18H2,1-2H3,(H,31,35)(H,32,33,36);3-10,13,19H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,40)(H,31,32,39);3-5,8-14,20H,6-7,15-16H2,1-2H3,(H,29,34)(H,30,31,33);3-5,8-12,15,19H,6-7,13-14H2,1-2H3,(H,28,34)(H,30,31,33);3-5,8-10,13-14,17H,6-7,11-12H2,1-2H3,(H,27,32)(H,28,29,31)/t24-;19-;20-;19-;17-/m00000/s1.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide has a molecular weight of 2640.31 g/mol, XLogP of 21.35, 36 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide;N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide;N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide is sourced from PubChem (CID 162067762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).