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

C28H31N5O3S — CID 134277762

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

5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277762) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 134277762
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: 5-(cyclopentanecarbonylamino)-N-[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(NC(=O)C5CCCC5)s4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C28H31N5O3S/c1-2-24(34)32-14-13-28(17-32)15-19(16-28)33-21-10-6-5-9-20(21)29-27(33)31-26(36)22-11-12-23(37-22)30-25(35)18-7-3-4-8-18/h2,5-6,9-12,18-19H,1,3-4,7-8,13-17H2,(H,30,35)(H,29,31,36)
• InChIKey: WJYODWGPCZGFIM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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 5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277762) is 5-(cyclopentanecarbonylamino)-N-[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-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(cyclopentanecarbonylamino)-N-[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(NC(=O)C5CCCC5)s4)nc4ccccc43)C2)C1.

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

The InChIKey is WJYODWGPCZGFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-2-24(34)32-14-13-28(17-32)15-19(16-28)33-21-10-6-5-9-20(21)29-27(33)31-26(36)22-11-12-23(37-22)30-25(35)18-7-3-4-8-18/h2,5-6,9-12,18-19H,1,3-4,7-8,13-17H2,(H,30,35)(H,29,31,36).

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

5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopentanecarbonylamino)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).