2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide

C25H24BrN5O2S — CID 164935726

About 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide

2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide (PubChem CID 164935726) has the molecular formula C25H24BrN5O2S and a molecular weight of 538.47 g/mol. Its IUPAC name is 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 164935726
• Molecular Formula: C25H24BrN5O2S
• Molecular Weight: 538.47 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide
• SMILES: CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2cnc(Br)s2)C1
• InChI: InChI=1S/C25H24BrN5O2S/c1-2-21(32)15-9-10-20-19(12-15)30-23(18-8-3-4-11-27-18)31(20)17-7-5-6-16(13-17)29-24(33)22-14-28-25(26)34-22/h3-4,8-12,14,16-17H,2,5-7,13H2,1H3,(H,29,33)
• InChIKey: IXHDTDHUALONEY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide (CID 164935726) is 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide is CCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(NC(=O)c2cnc(Br)s2)C1.

What is the InChIKey of 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide?

The InChIKey is IXHDTDHUALONEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O2S/c1-2-21(32)15-9-10-20-19(12-15)30-23(18-8-3-4-11-27-18)31(20)17-7-5-6-16(13-17)29-24(33)22-14-28-25(26)34-22/h3-4,8-12,14,16-17H,2,5-7,13H2,1H3,(H,29,33).

What are the key properties of 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide?

2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide has a molecular weight of 538.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-(5-propanoyl-2-pyridin-2-ylbenzimidazol-1-yl)cyclohexyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164935726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).