5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C27H26N4O4S — CID 157305362

About 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 157305362) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 157305362
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccco5)s4)nc4ccc(CO)cc43)C2)C1
• InChI: InChI=1S/C27H26N4O4S/c1-2-24(33)30-10-9-27(16-30)13-18(14-27)31-20-12-17(15-32)5-6-19(20)28-26(31)29-25(34)23-8-7-22(36-23)21-4-3-11-35-21/h2-8,11-12,18,32H,1,9-10,13-16H2,(H,28,29,34)
• InChIKey: GBKOEEXFTVZCNP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.60 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	502.60
LogP ≤ 5	4.84
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-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 157305362) is 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccco5)s4)nc4ccc(CO)cc43)C2)C1.

What is the InChIKey of 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is GBKOEEXFTVZCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-2-24(33)30-10-9-27(16-30)13-18(14-27)31-20-12-17(15-32)5-6-19(20)28-26(31)29-25(34)23-8-7-22(36-23)21-4-3-11-35-21/h2-8,11-12,18,32H,1,9-10,13-16H2,(H,28,29,34).

What are the key properties of 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-yl)-N-[6-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 157305362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).