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

C26H23FN4O3S — CID 162158060

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

N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide (PubChem CID 162158060) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide
• PubChem CID: 162158060
• Molecular Formula: C26H23FN4O3S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccco5)s4)nc4ccc(F)cc43)C2)C1
• InChI: InChI=1S/C26H23FN4O3S/c1-2-23(32)30-10-9-26(15-30)13-17(14-26)31-19-12-16(27)5-6-18(19)28-25(31)29-24(33)22-8-7-21(35-22)20-4-3-11-34-20/h2-8,11-12,17H,1,9-10,13-15H2,(H,28,29,33)
• InChIKey: DPZFUDUDHXIDOS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide (CID 162158060) is N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide.

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

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

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

The InChIKey is DPZFUDUDHXIDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-2-23(32)30-10-9-26(15-30)13-17(14-26)31-19-12-16(27)5-6-18(19)28-25(31)29-24(33)22-8-7-21(35-22)20-4-3-11-34-20/h2-8,11-12,17H,1,9-10,13-15H2,(H,28,29,33).

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

N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 162158060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).