N-[4-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 159247596

About N-[4-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide

N-[4-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 159247596) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[4-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-[4-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: 159247596
• Molecular Formula: C26H23FN4O3S
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.15
• IUPAC Name: N-[4-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)nc4c(F)cccc43)C2)C1
• InChI: InChI=1S/C26H23FN4O3S/c1-2-22(32)30-11-10-26(15-30)13-16(14-26)31-18-6-3-5-17(27)23(18)28-25(31)29-24(33)21-9-8-20(35-21)19-7-4-12-34-19/h2-9,12,16H,1,10-11,13-15H2,(H,28,29,33)
• InChIKey: QTYHWRXWHWUDCF-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-[4-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-[4-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide (CID 159247596) is N-[4-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-[4-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-[4-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)nc4c(F)cccc43)C2)C1.

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

What are the key properties of N-[4-fluoro-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide?

N-[4-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-[4-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 159247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).