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

C25H27FN4O3S — CID 159019785

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

5-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 159019785) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 159019785
• Molecular Formula: C25H27FN4O3S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.18
• IUPAC Name: 5-(1-fluoroethyl)-N-[5-(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(C(C)F)s4)nc4cc(CO)ccc43)C2)C1
• InChI: InChI=1S/C25H27FN4O3S/c1-3-22(32)29-9-8-25(14-29)11-17(12-25)30-19-5-4-16(13-31)10-18(19)27-24(30)28-23(33)21-7-6-20(34-21)15(2)26/h3-7,10,15,17,31H,1,8-9,11-14H2,2H3,(H,27,28,33)
• InChIKey: OUWPZBNQROJGPW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	4.61
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-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 159019785) is 5-(1-fluoroethyl)-N-[5-(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-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(1-fluoroethyl)-N-[5-(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(C(C)F)s4)nc4cc(CO)ccc43)C2)C1.

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

The InChIKey is OUWPZBNQROJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-3-22(32)29-9-8-25(14-29)11-17(12-25)30-19-5-4-16(13-31)10-18(19)27-24(30)28-23(33)21-7-6-20(34-21)15(2)26/h3-7,10,15,17,31H,1,8-9,11-14H2,2H3,(H,27,28,33).

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

5-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-fluoroethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 159019785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).