3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C178H167N39O8S6 — CID 157462477

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(C1CC1)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.CN(C1CC1)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCC[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCc6ccccc64)CC5)c3)nn2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCc6ccccc64)CC5)c3)c2)cc1
InChIInChI=1S/C33H28N6OS.C32H27N7OS.C29H28N6OS.C28H29N7O2S.C28H27N7OS.C28H28N6O2S/c34-18-22-8-10-24(11-9-22)27-19-35-38(21-27)20-23-4-3-6-26(16-23)32(40)37-33-36-29-13-12-28(17-31(29)41-33)39-15-14-25-5-1-2-7-30(25)39;33-18-21-8-10-23(11-9-21)28-20-38(37-36-28)19-22-4-3-6-25(16-22)31(40)35-32-34-27-13-12-26(17-30(27)41-32)39-15-14-24-5-1-2-7-29(24)39;1-34(24-9-10-24)25-11-12-26-27(14-25)37-29(32-26)33-28(36)22-4-2-3-20(13-22)17-35-18-23(16-31-35)21-7-5-19(15-30)6-8-21;1-34(12-13-37-2)23-10-11-24-26(15-23)38-28(30-24)31-27(36)22-5-3-4-20(14-22)17-35-18-25(32-33-35)21-8-6-19(16-29)7-9-21;1-34(22-9-10-22)23-11-12-24-26(14-23)37-28(30-24)31-27(36)21-4-2-3-19(13-21)16-35-17-25(32-33-35)20-7-5-18(15-29)6-8-20;1-36-13-3-5-19-9-12-24-26(15-19)37-28(30-24)31-27(35)23-6-2-4-21(14-23)17-34-18-25(32-33-34)22-10-7-20(16-29)8-11-22/h1-11,16,19,21,28H,12-15,17,20H2,(H,36,37,40);1-11,16,20,26H,12-15,17,19H2,(H,34,35,40);2-8,13,16,18,24-25H,9-12,14,17H2,1H3,(H,32,33,36);3-9,14,18,23H,10-13,15,17H2,1-2H3,(H,30,31,36);2-8,13,17,22-23H,9-12,14,16H2,1H3,(H,30,31,36);2,4,6-8,10-11,14,18-19H,3,5,9,12-13,15,17H2,1H3,(H,30,31,35)/t;;;23-;;19-/m...1.1/s1
InChIKeyBUBYIHDEAUYOSR-MHPZFLPRSA-N
MW3172.96 g/mol
LogP30.36
Rot. Bonds44

About 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 157462477) has the molecular formula C178H167N39O8S6 and a molecular weight of 3172.96 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID157462477
Molecular FormulaC178H167N39O8S6
Molecular Weight3172.96 g/mol
Exact Mass3170.22
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(C1CC1)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.CN(C1CC1)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCC[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCc6ccccc64)CC5)c3)nn2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCc6ccccc64)CC5)c3)c2)cc1
InChIInChI=1S/C33H28N6OS.C32H27N7OS.C29H28N6OS.C28H29N7O2S.C28H27N7OS.C28H28N6O2S/c34-18-22-8-10-24(11-9-22)27-19-35-38(21-27)20-23-4-3-6-26(16-23)32(40)37-33-36-29-13-12-28(17-31(29)41-33)39-15-14-25-5-1-2-7-30(25)39;33-18-21-8-10-23(11-9-21)28-20-38(37-36-28)19-22-4-3-6-25(16-22)31(40)35-32-34-27-13-12-26(17-30(27)41-32)39-15-14-24-5-1-2-7-29(24)39;1-34(24-9-10-24)25-11-12-26-27(14-25)37-29(32-26)33-28(36)22-4-2-3-20(13-22)17-35-18-23(16-31-35)21-7-5-19(15-30)6-8-21;1-34(12-13-37-2)23-10-11-24-26(15-23)38-28(30-24)31-27(36)22-5-3-4-20(14-22)17-35-18-25(32-33-35)21-8-6-19(16-29)7-9-21;1-34(22-9-10-22)23-11-12-24-26(14-23)37-28(30-24)31-27(36)21-4-2-3-19(13-21)16-35-17-25(32-33-35)20-7-5-18(15-29)6-8-20;1-36-13-3-5-19-9-12-24-26(15-19)37-28(30-24)31-27(35)23-6-2-4-21(14-23)17-34-18-25(32-33-34)22-10-7-20(16-29)8-11-22/h1-11,16,19,21,28H,12-15,17,20H2,(H,36,37,40);1-11,16,20,26H,12-15,17,19H2,(H,34,35,40);2-8,13,16,18,24-25H,9-12,14,17H2,1H3,(H,32,33,36);3-9,14,18,23H,10-13,15,17H2,1-2H3,(H,30,31,36);2-8,13,17,22-23H,9-12,14,16H2,1H3,(H,30,31,36);2,4,6-8,10-11,14,18-19H,3,5,9,12-13,15,17H2,1H3,(H,30,31,35)/t;;;23-;;19-/m...1.1/s1
InChIKeyBUBYIHDEAUYOSR-MHPZFLPRSA-N
XLogP30.36
TPSA587.82 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds44
Heavy Atoms231
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003172.96
LogP ≤ 530.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 157462477) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN(C1CC1)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.CN(C1CC1)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCC[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.COCCN(C)[C@@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCc6ccccc64)CC5)c3)nn2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCc6ccccc64)CC5)c3)c2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is BUBYIHDEAUYOSR-MHPZFLPRSA-N. The full InChI is InChI=1S/C33H28N6OS.C32H27N7OS.C29H28N6OS.C28H29N7O2S.C28H27N7OS.C28H28N6O2S/c34-18-22-8-10-24(11-9-22)27-19-35-38(21-27)20-23-4-3-6-26(16-23)32(40)37-33-36-29-13-12-28(17-31(29)41-33)39-15-14-25-5-1-2-7-30(25)39;33-18-21-8-10-23(11-9-21)28-20-38(37-36-28)19-22-4-3-6-25(16-22)31(40)35-32-34-27-13-12-26(17-30(27)41-32)39-15-14-24-5-1-2-7-29(24)39;1-34(24-9-10-24)25-11-12-26-27(14-25)37-29(32-26)33-28(36)22-4-2-3-20(13-22)17-35-18-23(16-31-35)21-7-5-19(15-30)6-8-21;1-34(12-13-37-2)23-10-11-24-26(15-23)38-28(30-24)31-27(36)22-5-3-4-20(14-22)17-35-18-25(32-33-35)21-8-6-19(16-29)7-9-21;1-34(22-9-10-22)23-11-12-24-26(14-23)37-28(30-24)31-27(36)21-4-2-3-19(13-21)16-35-17-25(32-33-35)20-7-5-18(15-29)6-8-20;1-36-13-3-5-19-9-12-24-26(15-19)37-28(30-24)31-27(35)23-6-2-4-21(14-23)17-34-18-25(32-33-34)22-10-7-20(16-29)8-11-22/h1-11,16,19,21,28H,12-15,17,20H2,(H,36,37,40);1-11,16,20,26H,12-15,17,19H2,(H,34,35,40);2-8,13,16,18,24-25H,9-12,14,17H2,1H3,(H,32,33,36);3-9,14,18,23H,10-13,15,17H2,1-2H3,(H,30,31,36);2-8,13,17,22-23H,9-12,14,16H2,1H3,(H,30,31,36);2,4,6-8,10-11,14,18-19H,3,5,9,12-13,15,17H2,1H3,(H,30,31,35)/t;;;23-;;19-/m...1.1/s1.
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 3172.96 g/mol, XLogP of 30.36, 44 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-[cyclopropyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[6-(2,3-dihydroindol-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6R)-6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-methoxypropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 157462477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).