5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide

C23H21BrN4OS — CID 127044724

IUPAC5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3ccccc32)C1)c1ccc(Br)s1
InChIInChI=1S/C23H21BrN4OS/c24-21-12-11-20(30-21)23(29)26-15-6-5-7-16(14-15)28-19-10-2-1-8-17(19)27-22(28)18-9-3-4-13-25-18/h1-4,8-13,15-16H,5-7,14H2,(H,26,29)/t15-,16+/m0/s1
InChIKeyMJUMASFJXQELKO-JKSUJKDBSA-N
MW481.42 g/mol
LogP5.84
Rot. Bonds4

About 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide

5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide (PubChem CID 127044724) has the molecular formula C23H21BrN4OS and a molecular weight of 481.42 g/mol. Its IUPAC name is 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide
PubChem CID127044724
Molecular FormulaC23H21BrN4OS
Molecular Weight481.42 g/mol
Exact Mass480.06
IUPAC Name5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3ccccc32)C1)c1ccc(Br)s1
InChIInChI=1S/C23H21BrN4OS/c24-21-12-11-20(30-21)23(29)26-15-6-5-7-16(14-15)28-19-10-2-1-8-17(19)27-22(28)18-9-3-4-13-25-18/h1-4,8-13,15-16H,5-7,14H2,(H,26,29)/t15-,16+/m0/s1
InChIKeyMJUMASFJXQELKO-JKSUJKDBSA-N
XLogP5.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide (CID 127044724) is 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide is O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3ccccc32)C1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide?
The InChIKey is MJUMASFJXQELKO-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H21BrN4OS/c24-21-12-11-20(30-21)23(29)26-15-6-5-7-16(14-15)28-19-10-2-1-8-17(19)27-22(28)18-9-3-4-13-25-18/h1-4,8-13,15-16H,5-7,14H2,(H,26,29)/t15-,16+/m0/s1.
What are the key properties of 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide?
5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide has a molecular weight of 481.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S,3R)-3-(2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 127044724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).