N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide

C27H28N4O3S — CID 167574292

About N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide

N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide (PubChem CID 167574292) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide
• PubChem CID: 167574292
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide
• SMILES: CCC(=O)c1ccc2c(c1)nc(-c1ccc(O)cn1)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C27H28N4O3S/c1-3-24(33)17-8-11-23-22(13-17)30-26(21-10-9-20(32)15-28-21)31(23)19-6-4-5-18(14-19)29-27(34)25-12-7-16(2)35-25/h7-13,15,18-19,32H,3-6,14H2,1-2H3,(H,29,34)/t18-,19+/m1/s1
• InChIKey: QFHHFMXULTYBRQ-MOPGFXCFSA-N
• XLogP: 5.68
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide?

The IUPAC name of N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide (CID 167574292) is N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide?

The canonical SMILES for N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide is CCC(=O)c1ccc2c(c1)nc(-c1ccc(O)cn1)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1.

What is the InChIKey of N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide?

The InChIKey is QFHHFMXULTYBRQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-3-24(33)17-8-11-23-22(13-17)30-26(21-10-9-20(32)15-28-21)31(23)19-6-4-5-18(14-19)29-27(34)25-12-7-16(2)35-25/h7-13,15,18-19,32H,3-6,14H2,1-2H3,(H,29,34)/t18-,19+/m1/s1.

What are the key properties of N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide?

N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 167574292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).