4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide

C89H109N19O6S — CID 91369679

IUPAC4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCCn2ccnc2)cc1.CN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1.CN1CCN(CCCn2c(NC(=O)c3cccs3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1
InChIInChI=1S/C31H39N7O2.C30H32N6O2.C28H38N6O2S/c1-35-17-19-37(20-18-35)15-6-16-38-28-14-13-26(36(2)30(40)25-7-4-3-5-8-25)21-27(28)33-31(38)34-29(39)24-11-9-23(22-32)10-12-24;1-3-22-10-12-23(13-11-22)28(37)33-30-32-26-20-25(34(2)29(38)24-8-5-4-6-9-24)14-15-27(26)36(30)18-7-17-35-19-16-31-21-35;1-31-15-17-33(18-16-31)13-7-14-34-24-12-11-22(32(2)27(36)21-8-4-3-5-9-21)20-23(24)29-28(34)30-26(35)25-10-6-19-37-25/h9-14,21,25H,3-8,15-20H2,1-2H3,(H,33,34,39);1,10-16,19-21,24H,4-9,17-18H2,2H3,(H,32,33,37);6,10-12,19-21H,3-5,7-9,13-18H2,1-2H3,(H,29,30,35)
InChIKeyWHFZZJTYRFGPRY-UHFFFAOYSA-N
MW1573.04 g/mol
LogP13.97
Rot. Bonds24

About 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide

4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 91369679) has the molecular formula C89H109N19O6S and a molecular weight of 1573.04 g/mol. Its IUPAC name is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID91369679
Molecular FormulaC89H109N19O6S
Molecular Weight1573.04 g/mol
Exact Mass1571.85
IUPAC Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC#Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCCn2ccnc2)cc1.CN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1.CN1CCN(CCCn2c(NC(=O)c3cccs3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1
InChIInChI=1S/C31H39N7O2.C30H32N6O2.C28H38N6O2S/c1-35-17-19-37(20-18-35)15-6-16-38-28-14-13-26(36(2)30(40)25-7-4-3-5-8-25)21-27(28)33-31(38)34-29(39)24-11-9-23(22-32)10-12-24;1-3-22-10-12-23(13-11-22)28(37)33-30-32-26-20-25(34(2)29(38)24-8-5-4-6-9-24)14-15-27(26)36(30)18-7-17-35-19-16-31-21-35;1-31-15-17-33(18-16-31)13-7-14-34-24-12-11-22(32(2)27(36)21-8-4-3-5-9-21)20-23(24)29-28(34)30-26(35)25-10-6-19-37-25/h9-14,21,25H,3-8,15-20H2,1-2H3,(H,33,34,39);1,10-16,19-21,24H,4-9,17-18H2,2H3,(H,32,33,37);6,10-12,19-21H,3-5,7-9,13-18H2,1-2H3,(H,29,30,35)
InChIKeyWHFZZJTYRFGPRY-UHFFFAOYSA-N
XLogP13.97
TPSA256.26 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.04
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(2-cyanopyridin-4-yl)thiophene-2-carboxamide
CID 25190540
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(6-cyanopyridin-3-yl)thiophene-2-carboxamide
CID 25190542
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(5-cyanopyridin-3-yl)thiophene-2-carboxamide
CID 25190544
N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)thiophene-2-carboxamide
CID 60035733
N-[5-[benzoyl(methyl)amino]-1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 60035756
N-[5-[benzoyl(methyl)amino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 60035853
N-[5-[(3-cyanobenzoyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 60035895
N-[5-[(3-cyanobenzoyl)-methylamino]-1-(2-pyridin-3-ylethyl)benzimidazol-2-yl]-5-(2-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 60036059
N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 157156683
N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 11203984
N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 11330670
N-[5-[benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 11342222

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 91369679) is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide is C#Cc1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCCn2ccnc2)cc1.CN1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1.CN1CCN(CCCn2c(NC(=O)c3cccs3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)CC1.
What is the InChIKey of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is WHFZZJTYRFGPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2.C30H32N6O2.C28H38N6O2S/c1-35-17-19-37(20-18-35)15-6-16-38-28-14-13-26(36(2)30(40)25-7-4-3-5-8-25)21-27(28)33-31(38)34-29(39)24-11-9-23(22-32)10-12-24;1-3-22-10-12-23(13-11-22)28(37)33-30-32-26-20-25(34(2)29(38)24-8-5-4-6-9-24)14-15-27(26)36(30)18-7-17-35-19-16-31-21-35;1-31-15-17-33(18-16-31)13-7-14-34-24-12-11-22(32(2)27(36)21-8-4-3-5-9-21)20-23(24)29-28(34)30-26(35)25-10-6-19-37-25/h9-14,21,25H,3-8,15-20H2,1-2H3,(H,33,34,39);1,10-16,19-21,24H,4-9,17-18H2,2H3,(H,32,33,37);6,10-12,19-21H,3-5,7-9,13-18H2,1-2H3,(H,29,30,35).
What are the key properties of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide?
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 1573.04 g/mol, XLogP of 13.97, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91369679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).