N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C28H28N6O4S — CID 134277676

About N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 134277676) has the molecular formula C28H28N6O4S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 134277676
• Molecular Formula: C28H28N6O4S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(C)=O)ccc43)C2)C1
• InChI: InChI=1S/C28H28N6O4S/c1-4-25(36)33-10-9-28(15-33)12-19(13-28)34-21-6-5-18(32(3)17(2)35)11-20(21)30-27(34)31-26(37)24-8-7-23(39-24)22-14-29-16-38-22/h4-8,11,14,16,19H,1,9-10,12-13,15H2,2-3H3,(H,30,31,37)
• InChIKey: GFXJEHXKSRGUJJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 113.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 134277676) is N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cnco5)s4)nc4cc(N(C)C(C)=O)ccc43)C2)C1.

What is the InChIKey of N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is GFXJEHXKSRGUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4S/c1-4-25(36)33-10-9-28(15-33)12-19(13-28)34-21-6-5-18(32(3)17(2)35)11-20(21)30-27(34)31-26(37)24-8-7-23(39-24)22-14-29-16-38-22/h4-8,11,14,16,19H,1,9-10,12-13,15H2,2-3H3,(H,30,31,37).

What are the key properties of N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 544.64 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 134277676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).