2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide

C37H46N4O3S — CID 123486719

About 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide

2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 123486719) has the molecular formula C37H46N4O3S and a molecular weight of 626.87 g/mol. Its IUPAC name is 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 123486719
• Molecular Formula: C37H46N4O3S
• Molecular Weight: 626.87 g/mol
• Exact Mass: 626.33
• IUPAC Name: 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide
• SMILES: CCc1ncc(C(=O)Nc2cc(C(=O)NCCCCC3CCCC(=O)C3)ccc2C2C3CCN(c4ccccc4C)CCC32)s1
• InChI: InChI=1S/C37H46N4O3S/c1-3-34-39-23-33(45-34)37(44)40-31-22-26(36(43)38-18-7-6-10-25-11-8-12-27(42)21-25)14-15-30(31)35-28-16-19-41(20-17-29(28)35)32-13-5-4-9-24(32)2/h4-5,9,13-15,22-23,25,28-29,35H,3,6-8,10-12,16-21H2,1-2H3,(H,38,43)(H,40,44)
• InChIKey: NNHKJAQTWDOYFY-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.87
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide (CID 123486719) is 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide is CCc1ncc(C(=O)Nc2cc(C(=O)NCCCCC3CCCC(=O)C3)ccc2C2C3CCN(c4ccccc4C)CCC32)s1.

What is the InChIKey of 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is NNHKJAQTWDOYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O3S/c1-3-34-39-23-33(45-34)37(44)40-31-22-26(36(43)38-18-7-6-10-25-11-8-12-27(42)21-25)14-15-30(31)35-28-16-19-41(20-17-29(28)35)32-13-5-4-9-24(32)2/h4-5,9,13-15,22-23,25,28-29,35H,3,6-8,10-12,16-21H2,1-2H3,(H,38,43)(H,40,44).

What are the key properties of 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide?

2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 626.87 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[2-[4-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-8-yl]-5-[4-(3-oxocyclohexyl)butylcarbamoyl]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123486719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).