1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate

C75H70Br3N13O8S3 — CID 167634735

IUPAC1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
SMILESCN(C)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C26H26BrN5O2S.C25H23BrN4O3S.C24H21BrN4O3S/c1-31(2)26(34)16-9-10-21-20(14-16)30-24(19-8-3-4-13-28-19)32(21)18-7-5-6-17(15-18)29-25(33)22-11-12-23(27)35-22;1-33-25(32)15-8-9-20-19(13-15)29-23(18-7-2-3-12-27-18)30(20)17-6-4-5-16(14-17)28-24(31)21-10-11-22(26)34-21;25-21-10-9-20(33-21)23(30)27-15-4-3-5-16(13-15)29-19-8-7-14(24(31)32)12-18(19)28-22(29)17-6-1-2-11-26-17/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33);2-3,7-13,16-17H,4-6,14H2,1H3,(H,28,31);1-2,6-12,15-16H,3-5,13H2,(H,27,30)(H,31,32)
InChIKeyOHSRCZIKAPJFBK-UHFFFAOYSA-N
MW1617.38 g/mol
LogP16.69
Rot. Bonds15

About 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate

1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate (PubChem CID 167634735) has the molecular formula C75H70Br3N13O8S3 and a molecular weight of 1617.38 g/mol. Its IUPAC name is 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
PubChem CID167634735
Molecular FormulaC75H70Br3N13O8S3
Molecular Weight1617.38 g/mol
Exact Mass1613.22
IUPAC Name1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
SMILESCN(C)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C26H26BrN5O2S.C25H23BrN4O3S.C24H21BrN4O3S/c1-31(2)26(34)16-9-10-21-20(14-16)30-24(19-8-3-4-13-28-19)32(21)18-7-5-6-17(15-18)29-25(33)22-11-12-23(27)35-22;1-33-25(32)15-8-9-20-19(13-15)29-23(18-7-2-3-12-27-18)30(20)17-6-4-5-16(14-17)28-24(31)21-10-11-22(26)34-21;25-21-10-9-20(33-21)23(30)27-15-4-3-5-16(13-15)29-19-8-7-14(24(31)32)12-18(19)28-22(29)17-6-1-2-11-26-17/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33);2-3,7-13,16-17H,4-6,14H2,1H3,(H,28,31);1-2,6-12,15-16H,3-5,13H2,(H,27,30)(H,31,32)
InChIKeyOHSRCZIKAPJFBK-UHFFFAOYSA-N
XLogP16.69
TPSA263.34 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.38
LogP ≤ 516.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate with MolForge

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Related Compounds

1-[1-[(1R,3S)-3-[2-[5-(1,1-difluoroethyl)thiophen-2-yl]-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;2-[(1S,3R)-3-[5-(hydroxymethyl)-2-pyridin-2-ylbenzimidazol-1-yl]cyclohexyl]-1-thiophen-2-ylethanone;methyl 1-[(1R,3S)-3-(2-oxo-2-thiophen-2-ylethyl)cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate;1-[1-[(1R,3S)-3-[2-(3-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-[2-(4-methylphenyl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one;1-[1-[(1R,3S)-3-phenacylcyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]propan-1-one
CID 167669576
N-[1-acetyl-5-[2-(3-fluoro-2-pyridinyl)-5-(1,3,4-oxadiazol-2-yl)benzimidazol-1-yl]piperidin-3-yl]-5-bromothiophene-2-carboxamide
CID 168885761
sodium;N-[2-(diethylamino)ethyl]-2-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3H-benzimidazole-5-carboxamide;N',N'-diethylethane-1,2-diamine;methanol;methyl 2-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3H-benzimidazole-5-carboxylate;2-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)-3H-benzimidazole-5-carboxylic acid;hydroxide
CID 158144818
3-bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-[2-(dimethylamino)ethyl]-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid;trimethoxymethane
CID 158554555
1-(3-bromophenyl)benzimidazole-5-carboxylic acid;N-(oxan-4-yl)-1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxamide;1-(3-thiophen-3-ylphenyl)benzimidazole-5-carboxylic acid
CID 158673758
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-methyl-5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxamide;tert-butyl N-[2-amino-4-(4-fluorophenyl)phenyl]carbamate;methane;methyl 5-bromo-4-methylthiophene-2-carboxylate;4-methyl-5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylic acid;4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 158932702
1-(4-bromophenyl)benzimidazole-5-carboxylic acid;N-ethyl-1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxamide;N-ethyl-1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxamide;methyl 1-(4-bromophenyl)benzimidazole-5-carboxylate;1-[4-[(3-methylphenyl)methylamino]phenyl]benzimidazole-5-carboxylic acid;1-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylic acid
CID 159233267
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methane;4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
CID 160088766
[4-(Azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane
CID 160532350
[4-(Azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;ethanol;1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylic acid;[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;methane;methyl 3-amino-4-(4-fluoroanilino)benzoate;methyl 1-(4-fluorophenyl)-2-methylbenzimidazole-5-carboxylate;1,1,1-trimethoxyethane
CID 161644966
Methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 164935710
1-[3-[(5-Bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 164935738

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The IUPAC name of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate (CID 167634735) is 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The canonical SMILES for 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate is CN(C)C(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.COC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
The InChIKey is OHSRCZIKAPJFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O2S.C25H23BrN4O3S.C24H21BrN4O3S/c1-31(2)26(34)16-9-10-21-20(14-16)30-24(19-8-3-4-13-28-19)32(21)18-7-5-6-17(15-18)29-25(33)22-11-12-23(27)35-22;1-33-25(32)15-8-9-20-19(13-15)29-23(18-7-2-3-12-27-18)30(20)17-6-4-5-16(14-17)28-24(31)21-10-11-22(26)34-21;25-21-10-9-20(33-21)23(30)27-15-4-3-5-16(13-15)29-19-8-7-14(24(31)32)12-18(19)28-22(29)17-6-1-2-11-26-17/h3-4,8-14,17-18H,5-7,15H2,1-2H3,(H,29,33);2-3,7-13,16-17H,4-6,14H2,1H3,(H,28,31);1-2,6-12,15-16H,3-5,13H2,(H,27,30)(H,31,32).
What are the key properties of 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate?
1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate has a molecular weight of 1617.38 g/mol, XLogP of 16.69, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N,N-dimethyl-2-pyridin-2-ylbenzimidazole-5-carboxamide;1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylic acid;methyl 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-2-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 167634735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).