3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C149H147F2N33O6S5 — CID 161463305

About 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 161463305) has the molecular formula C149H147F2N33O6S5 and a molecular weight of 2694.37 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 161463305
• Molecular Formula: C149H147F2N33O6S5
• Molecular Weight: 2694.37 g/mol
• Exact Mass: 2692.08
• IUPAC Name: 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• SMILES: CN1CCN(C2CCc3nc(NC(=O)c4cccc(Cn5cc(-c6ccc(C#N)cc6)cn5)c4)sc3C2)CC1.COCCN(C)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#CCCC[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCN(C6CC6)CC4)CC5)c3)c2)cc1
• InChI: InChI=1S/C32H33N7OS.C30H28F2N6OS.C30H31N7OS.C29H30N6O2S.C28H25N7OS/c33-18-22-4-6-24(7-5-22)26-19-34-39(21-26)20-23-2-1-3-25(16-23)31(40)36-32-35-29-11-10-28(17-30(29)41-32)38-14-12-37(13-15-38)27-8-9-27;31-30(32)10-12-37(13-11-30)25-8-9-26-27(15-25)40-29(35-26)36-28(39)23-3-1-2-21(14-23)18-38-19-24(17-34-38)22-6-4-20(16-33)5-7-22;1-35-11-13-36(14-12-35)26-9-10-27-28(16-26)39-30(33-27)34-29(38)24-4-2-3-22(15-24)19-37-20-25(18-32-37)23-7-5-21(17-31)6-8-23;1-34(12-13-37-2)25-10-11-26-27(15-25)38-29(32-26)33-28(36)23-5-3-4-21(14-23)18-35-19-24(17-31-35)22-8-6-20(16-30)7-9-22;29-13-2-1-4-19-9-12-24-26(15-19)37-28(31-24)32-27(36)23-6-3-5-21(14-23)17-35-18-25(33-34-35)22-10-7-20(16-30)8-11-22/h1-7,16,19,21,27-28H,8-15,17,20H2,(H,35,36,40);1-7,14,17,19,25H,8-13,15,18H2,(H,35,36,39);2-8,15,18,20,26H,9-14,16,19H2,1H3,(H,33,34,38);3-9,14,17,19,25H,10-13,15,18H2,1-2H3,(H,32,33,36);3,5-8,10-11,14,18-19H,1-2,4,9,12,15,17H2,(H,31,32,36)/t;;;;19-/m....0/s1
• InChIKey: WCCFOBXNEBSLCK-NJYHGKBESA-N
• XLogP: 24.85
• TPSA: 483.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2694.37
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-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-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 161463305) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-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-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-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-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN1CCN(C2CCc3nc(NC(=O)c4cccc(Cn5cc(-c6ccc(C#N)cc6)cn5)c4)sc3C2)CC1.COCCN(C)C1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)cn4)c3)sc2C1.N#CCCC[C@H]1CCc2nc(NC(=O)c3cccc(Cn4cc(-c5ccc(C#N)cc5)nn4)c3)sc2C1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)CC4)CC5)c3)c2)cc1.N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCN(C6CC6)CC4)CC5)c3)c2)cc1.

What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is WCCFOBXNEBSLCK-NJYHGKBESA-N. The full InChI is InChI=1S/C32H33N7OS.C30H28F2N6OS.C30H31N7OS.C29H30N6O2S.C28H25N7OS/c33-18-22-4-6-24(7-5-22)26-19-34-39(21-26)20-23-2-1-3-25(16-23)31(40)36-32-35-29-11-10-28(17-30(29)41-32)38-14-12-37(13-15-38)27-8-9-27;31-30(32)10-12-37(13-11-30)25-8-9-26-27(15-25)40-29(35-26)36-28(39)23-3-1-2-21(14-23)18-38-19-24(17-34-38)22-6-4-20(16-33)5-7-22;1-35-11-13-36(14-12-35)26-9-10-27-28(16-26)39-30(33-27)34-29(38)24-4-2-3-22(15-24)19-37-20-25(18-32-37)23-7-5-21(17-31)6-8-23;1-34(12-13-37-2)25-10-11-26-27(15-25)38-29(32-26)33-28(36)23-5-3-4-21(14-23)18-35-19-24(17-31-35)22-8-6-20(16-30)7-9-22;29-13-2-1-4-19-9-12-24-26(15-19)37-28(31-24)32-27(36)23-6-3-5-21(14-23)17-35-18-25(33-34-35)22-10-7-20(16-30)8-11-22/h1-7,16,19,21,27-28H,8-15,17,20H2,(H,35,36,40);1-7,14,17,19,25H,8-13,15,18H2,(H,35,36,39);2-8,15,18,20,26H,9-14,16,19H2,1H3,(H,33,34,38);3-9,14,17,19,25H,10-13,15,18H2,1-2H3,(H,32,33,36);3,5-8,10-11,14,18-19H,1-2,4,9,12,15,17H2,(H,31,32,36)/t;;;;19-/m....0/s1.

What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 2694.37 g/mol, XLogP of 24.85, 36 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-cyclopropylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-[2-methoxyethyl(methyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;3-[[4-(4-cyanophenyl)triazol-1-yl]methyl]-N-[(6S)-6-(3-cyanopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 161463305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).