N-[5-[cyclohexanecarbonyl(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

C33H36N6O4S — CID 134277604

About N-[5-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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 134277604) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is N-[5-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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: 134277604
• Molecular Formula: C33H36N6O4S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.25
• IUPAC Name: N-[5-[cyclohexanecarbonyl(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(=O)C5CCCCC5)ccc43)C2)C1
• InChI: InChI=1S/C33H36N6O4S/c1-3-29(40)38-14-13-33(19-38)16-23(17-33)39-25-10-9-22(37(2)31(42)21-7-5-4-6-8-21)15-24(25)35-32(39)36-30(41)28-12-11-27(44-28)26-18-34-20-43-26/h3,9-12,15,18,20-21,23H,1,4-8,13-14,16-17,19H2,2H3,(H,35,36,41)
• InChIKey: STTWMUJSAKOTEV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 113.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	6.29
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-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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 134277604) is N-[5-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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(=O)C5CCCCC5)ccc43)C2)C1.

What is the InChIKey of N-[5-[cyclohexanecarbonyl(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 STTWMUJSAKOTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-3-29(40)38-14-13-33(19-38)16-23(17-33)39-25-10-9-22(37(2)31(42)21-7-5-4-6-8-21)15-24(25)35-32(39)36-30(41)28-12-11-27(44-28)26-18-34-20-43-26/h3,9-12,15,18,20-21,23H,1,4-8,13-14,16-17,19H2,2H3,(H,35,36,41).

What are the key properties of N-[5-[cyclohexanecarbonyl(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-[cyclohexanecarbonyl(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 612.76 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[cyclohexanecarbonyl(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 134277604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).