5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

C27H27N5O3S — CID 139440993

About 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 139440993) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 139440993
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccn(C)c(=O)c4)s3)nc3ccccc32)CC1
• InChI: InChI=1S/C27H27N5O3S/c1-3-24(33)31-14-6-7-19(13-16-31)32-21-9-5-4-8-20(21)28-27(32)29-26(35)23-11-10-22(36-23)18-12-15-30(2)25(34)17-18/h3-5,8-12,15,17,19H,1,6-7,13-14,16H2,2H3,(H,28,29,35)/t19-/m1/s1
• InChIKey: RPBXXJQNXUJEKK-LJQANCHMSA-N
• XLogP: 4.46
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 139440993) is 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(-c4ccn(C)c(=O)c4)s3)nc3ccccc32)CC1.

What is the InChIKey of 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is RPBXXJQNXUJEKK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-3-24(33)31-14-6-7-19(13-16-31)32-21-9-5-4-8-20(21)28-27(32)29-26(35)23-11-10-22(36-23)18-12-15-30(2)25(34)17-18/h3-5,8-12,15,17,19H,1,6-7,13-14,16H2,2H3,(H,28,29,35)/t19-/m1/s1.

What are the key properties of 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 139440993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).