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

C₂₇H₂₇N₅O₃S — CID 139441038

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

5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 139441038) has the molecular formula C₂₇H₂₇N₅O₃S and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 139441038
• Molecular Formula: C₂₇H₂₇N₅O₃S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: 5-[2-(hydroxymethyl)-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(-c4ccnc(CO)c4)s3)nc3ccccc32)CC1
• InChI: InChI=1S/C27H27N5O3S/c1-2-25(34)31-14-5-6-20(12-15-31)32-22-8-4-3-7-21(22)29-27(32)30-26(35)24-10-9-23(36-24)18-11-13-28-19(16-18)17-33/h2-4,7-11,13,16,20,33H,1,5-6,12,14-15,17H2,(H,29,30,35)/t20-/m1/s1
• InChIKey: NLEAXRUOAQZREQ-HXUWFJFHSA-N
• XLogP: 4.64
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 139441038) is 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-[2-(hydroxymethyl)-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(-c4ccnc(CO)c4)s3)nc3ccccc32)CC1.

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

The InChIKey is NLEAXRUOAQZREQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-2-25(34)31-14-5-6-20(12-15-31)32-22-8-4-3-7-21(22)29-27(32)30-26(35)24-10-9-23(36-24)18-11-13-28-19(16-18)17-33/h2-4,7-11,13,16,20,33H,1,5-6,12,14-15,17H2,(H,29,30,35)/t20-/m1/s1.

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

5-[2-(hydroxymethyl)-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 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(hydroxymethyl)-4-pyridinyl]-N-[1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 139441038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139441038 — identifiers, structure, computed properties (public domain)

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