1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide

C24H22BrN5O2S — CID 127043979

IUPAC1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(-c1cccnc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H22BrN5O2S/c25-21-9-8-20(33-21)24(32)28-16-4-1-5-17(12-16)30-19-7-6-14(22(26)31)11-18(19)29-23(30)15-3-2-10-27-13-15/h2-3,6-11,13,16-17H,1,4-5,12H2,(H2,26,31)(H,28,32)/t16-,17+/m0/s1
InChIKeyXUIJWVCVYZAKCU-DLBZAZTESA-N
MW524.44 g/mol
LogP4.93
Rot. Bonds5

About 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide (PubChem CID 127043979) has the molecular formula C24H22BrN5O2S and a molecular weight of 524.44 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide
PubChem CID127043979
Molecular FormulaC24H22BrN5O2S
Molecular Weight524.44 g/mol
Exact Mass523.07
IUPAC Name1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(-c1cccnc1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C24H22BrN5O2S/c25-21-9-8-20(33-21)24(32)28-16-4-1-5-17(12-16)30-19-7-6-14(22(26)31)11-18(19)29-23(30)15-3-2-10-27-13-15/h2-3,6-11,13,16-17H,1,4-5,12H2,(H2,26,31)(H,28,32)/t16-,17+/m0/s1
InChIKeyXUIJWVCVYZAKCU-DLBZAZTESA-N
XLogP4.93
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide (CID 127043979) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(-c1cccnc1)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]-2-pyridin-3-ylbenzimidazole-5-carboxamide?
The InChIKey is XUIJWVCVYZAKCU-DLBZAZTESA-N. The full InChI is InChI=1S/C24H22BrN5O2S/c25-21-9-8-20(33-21)24(32)28-16-4-1-5-17(12-16)30-19-7-6-14(22(26)31)11-18(19)29-23(30)15-3-2-10-27-13-15/h2-3,6-11,13,16-17H,1,4-5,12H2,(H2,26,31)(H,28,32)/t16-,17+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide?
1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 524.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-2-pyridin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127043979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).