1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide

C26H25BrN4O2S — CID 127043628

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C26H25BrN4O2S/c1-28-25(32)17-10-11-21-20(14-17)30-24(16-6-3-2-4-7-16)31(21)19-9-5-8-18(15-19)29-26(33)22-12-13-23(27)34-22/h2-4,6-7,10-14,18-19H,5,8-9,15H2,1H3,(H,28,32)(H,29,33)/t18-,19+/m0/s1
InChIKeySEEZVOCYSZAPPG-RBUKOAKNSA-N
MW537.48 g/mol
LogP5.80
Rot. Bonds5

About 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide (PubChem CID 127043628) has the molecular formula C26H25BrN4O2S and a molecular weight of 537.48 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide
PubChem CID127043628
Molecular FormulaC26H25BrN4O2S
Molecular Weight537.48 g/mol
Exact Mass536.09
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C26H25BrN4O2S/c1-28-25(32)17-10-11-21-20(14-17)30-24(16-6-3-2-4-7-16)31(21)19-9-5-8-18(15-19)29-26(33)22-12-13-23(27)34-22/h2-4,6-7,10-14,18-19H,5,8-9,15H2,1H3,(H,28,32)(H,29,33)/t18-,19+/m0/s1
InChIKeySEEZVOCYSZAPPG-RBUKOAKNSA-N
XLogP5.80
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide (CID 127043628) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide is CNC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide?
The InChIKey is SEEZVOCYSZAPPG-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H25BrN4O2S/c1-28-25(32)17-10-11-21-20(14-17)30-24(16-6-3-2-4-7-16)31(21)19-9-5-8-18(15-19)29-26(33)22-12-13-23(27)34-22/h2-4,6-7,10-14,18-19H,5,8-9,15H2,1H3,(H,28,32)(H,29,33)/t18-,19+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide has a molecular weight of 537.48 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-phenylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127043628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).