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

C21H21N5O3 — CID 134277775

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

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 134277775) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 134277775
• Molecular Formula: C21H21N5O3
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.16
• IUPAC Name: N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccno4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C21H21N5O3/c1-2-18(27)25-10-8-21(13-25)11-14(12-21)26-16-6-4-3-5-15(16)23-20(26)24-19(28)17-7-9-22-29-17/h2-7,9,14H,1,8,10-13H2,(H,23,24,28)
• InChIKey: SRSNLQWDLJRJNW-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.02
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-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 134277775) is N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccno4)nc4ccccc43)C2)C1.

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

The InChIKey is SRSNLQWDLJRJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-2-18(27)25-10-8-21(13-25)11-14(12-21)26-16-6-4-3-5-15(16)23-20(26)24-19(28)17-7-9-22-29-17/h2-7,9,14H,1,8,10-13H2,(H,23,24,28).

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

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 134277775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).