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

C27H26BrN5O2S — CID 127044726

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

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 127044726) has the molecular formula C27H26BrN5O2S and a molecular weight of 564.51 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
• PubChem CID: 127044726
• Molecular Formula: C27H26BrN5O2S
• Molecular Weight: 564.51 g/mol
• Exact Mass: 563.10
• IUPAC Name: 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
• SMILES: O=C(NC1CC1)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](NC(=O)c2ccc(Br)s2)C1
• InChI: InChI=1S/C27H26BrN5O2S/c28-24-12-11-23(36-24)27(35)31-18-4-3-5-19(15-18)33-22-10-7-16(26(34)30-17-8-9-17)14-21(22)32-25(33)20-6-1-2-13-29-20/h1-2,6-7,10-14,17-19H,3-5,8-9,15H2,(H,30,34)(H,31,35)/t18-,19+/m0/s1
• InChIKey: GPUHVRHCIWCNTH-RBUKOAKNSA-N
• XLogP: 5.73
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

The IUPAC name of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide (CID 127044726) is 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide is O=C(NC1CC1)c1ccc2c(c1)nc(-c1ccccn1)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-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

The InChIKey is GPUHVRHCIWCNTH-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H26BrN5O2S/c28-24-12-11-23(36-24)27(35)31-18-4-3-5-19(15-18)33-22-10-7-16(26(34)30-17-8-9-17)14-21(22)32-25(33)20-6-1-2-13-29-20/h1-2,6-7,10-14,17-19H,3-5,8-9,15H2,(H,30,34)(H,31,35)/t18-,19+/m0/s1.

What are the key properties of 1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide?

1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 564.51 g/mol, XLogP of 5.73, 6 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]-N-cyclopropyl-2-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 127044726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).