4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine

C114H114N20O8 — CID 157130647

IUPAC4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine
SMILESCC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCCCC4)cc3)[nH]c2c1.Nc1cccnc1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3)[nH]c2c1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC4CCCCCC4)cc3)[nH]c2c1
InChIInChI=1S/2C30H29N5O2.C27H27N5O2.C22H23N3O2.C5H6N2/c36-28(32-24-2-1-9-31-17-24)23-7-8-25-26(13-23)34-27(33-25)21-3-5-22(6-4-21)29(37)35-30-14-18-10-19(15-30)12-20(11-18)16-30;36-29(35-27-22-11-17-10-18(13-22)14-23(27)12-17)20-5-3-19(4-6-20)28-33-25-8-7-21(15-26(25)34-28)30(37)32-24-2-1-9-31-16-24;33-26(29-21-6-3-1-2-4-7-21)19-11-9-18(10-12-19)25-31-23-14-13-20(16-24(23)32-25)27(34)30-22-8-5-15-28-17-22;1-14(26)17-11-12-19-20(13-17)25-21(24-19)15-7-9-16(10-8-15)22(27)23-18-5-3-2-4-6-18;6-5-2-1-3-7-4-5/h1-9,13,17-20H,10-12,14-16H2,(H,32,36)(H,33,34)(H,35,37);1-9,15-18,22-23,27H,10-14H2,(H,32,37)(H,33,34)(H,35,36);5,8-17,21H,1-4,6-7H2,(H,29,33)(H,30,34)(H,31,32);7-13,18H,2-6H2,1H3,(H,23,27)(H,24,25);1-4H,6H2
InChIKeyAJAJWYOVYFJZIB-UHFFFAOYSA-N
MW1892.30 g/mol
LogP21.50
Rot. Bonds19

About 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine

4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine (PubChem CID 157130647) has the molecular formula C114H114N20O8 and a molecular weight of 1892.30 g/mol. Its IUPAC name is 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine.

Molecular Properties

Compound Name4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine
PubChem CID157130647
Molecular FormulaC114H114N20O8
Molecular Weight1892.30 g/mol
Exact Mass1890.91
IUPAC Name4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine
SMILESCC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCCCC4)cc3)[nH]c2c1.Nc1cccnc1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3)[nH]c2c1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC4CCCCCC4)cc3)[nH]c2c1
InChIInChI=1S/2C30H29N5O2.C27H27N5O2.C22H23N3O2.C5H6N2/c36-28(32-24-2-1-9-31-17-24)23-7-8-25-26(13-23)34-27(33-25)21-3-5-22(6-4-21)29(37)35-30-14-18-10-19(15-30)12-20(11-18)16-30;36-29(35-27-22-11-17-10-18(13-22)14-23(27)12-17)20-5-3-19(4-6-20)28-33-25-8-7-21(15-26(25)34-28)30(37)32-24-2-1-9-31-16-24;33-26(29-21-6-3-1-2-4-7-21)19-11-9-18(10-12-19)25-31-23-14-13-20(16-24(23)32-25)27(34)30-22-8-5-15-28-17-22;1-14(26)17-11-12-19-20(13-17)25-21(24-19)15-7-9-16(10-8-15)22(27)23-18-5-3-2-4-6-18;6-5-2-1-3-7-4-5/h1-9,13,17-20H,10-12,14-16H2,(H,32,36)(H,33,34)(H,35,37);1-9,15-18,22-23,27H,10-14H2,(H,32,37)(H,33,34)(H,35,36);5,8-17,21H,1-4,6-7H2,(H,29,33)(H,30,34)(H,31,32);7-13,18H,2-6H2,1H3,(H,23,27)(H,24,25);1-4H,6H2
InChIKeyAJAJWYOVYFJZIB-UHFFFAOYSA-N
XLogP21.50
TPSA413.07 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001892.30
LogP ≤ 521.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

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Related Compounds

N-(1H-1,3-benzodiazol-2-yl)-4-{[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamido]methyl}benzamide
CID 23646227
4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]benzamide
CID 44308543
4-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoyl]amino]-N-[4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]phenyl]benzamide
CID 44387457
4-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]benzamide
CID 44387459
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]tridecanediamide
CID 145970174
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]undecanediamide
CID 145968592
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]heptanediamide
CID 145968838
N,N'-bis[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]nonanediamide
CID 145970833
N-[3-(dimethylamino)propyl]-2-[2-[[[2-[4-[2-[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]methyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 156015028
N-[3-(dimethylamino)propyl]-2-[2-[[3-[4-[3-[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-3-oxopropyl]piperazin-1-yl]propanoylamino]methyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 156020974
N-[3-(dimethylamino)propyl]-2-[2-[[4-[4-[4-[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-4-oxobutyl]piperazin-1-yl]butanoylamino]methyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 156021008
N-[3-(dimethylamino)propyl]-2-[2-[[5-[4-[5-[[6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methylamino]-5-oxopentyl]piperazin-1-yl]pentanoylamino]methyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 156022106

Frequently Asked Questions

What is the IUPAC name of 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine?
The IUPAC name of 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine (CID 157130647) is 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine.
What is the SMILES notation for 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine?
The canonical SMILES for 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine is CC(=O)c1ccc2nc(-c3ccc(C(=O)NC4CCCCC4)cc3)[nH]c2c1.Nc1cccnc1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC4C5CC6CC(C5)CC4C6)cc3)[nH]c2c1.O=C(Nc1cccnc1)c1ccc2nc(-c3ccc(C(=O)NC4CCCCCC4)cc3)[nH]c2c1.
What is the InChIKey of 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine?
The InChIKey is AJAJWYOVYFJZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H29N5O2.C27H27N5O2.C22H23N3O2.C5H6N2/c36-28(32-24-2-1-9-31-17-24)23-7-8-25-26(13-23)34-27(33-25)21-3-5-22(6-4-21)29(37)35-30-14-18-10-19(15-30)12-20(11-18)16-30;36-29(35-27-22-11-17-10-18(13-22)14-23(27)12-17)20-5-3-19(4-6-20)28-33-25-8-7-21(15-26(25)34-28)30(37)32-24-2-1-9-31-16-24;33-26(29-21-6-3-1-2-4-7-21)19-11-9-18(10-12-19)25-31-23-14-13-20(16-24(23)32-25)27(34)30-22-8-5-15-28-17-22;1-14(26)17-11-12-19-20(13-17)25-21(24-19)15-7-9-16(10-8-15)22(27)23-18-5-3-2-4-6-18;6-5-2-1-3-7-4-5/h1-9,13,17-20H,10-12,14-16H2,(H,32,36)(H,33,34)(H,35,37);1-9,15-18,22-23,27H,10-14H2,(H,32,37)(H,33,34)(H,35,36);5,8-17,21H,1-4,6-7H2,(H,29,33)(H,30,34)(H,31,32);7-13,18H,2-6H2,1H3,(H,23,27)(H,24,25);1-4H,6H2.
What are the key properties of 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine?
4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine has a molecular weight of 1892.30 g/mol, XLogP of 21.50, 19 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-1H-benzimidazol-2-yl)-N-cyclohexylbenzamide;2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(2-adamantylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;2-[4-(cycloheptylcarbamoyl)phenyl]-N-pyridin-3-yl-3H-benzimidazole-5-carboxamide;pyridin-3-amine is sourced from PubChem (CID 157130647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).