N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide

C28H26N4O5 — CID 155123578

About N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide

N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide (PubChem CID 155123578) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155123578
• Molecular Formula: C28H26N4O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide
• SMILES: O=C(NC12CCC(NC(=O)c3cnc(-c4ccccc4)o3)(CC1)[C@@H](O)C2)c1cnc(-c2ccccc2)o1
• InChI: InChI=1S/C28H26N4O5/c33-22-15-27(31-23(34)20-16-29-25(36-20)18-7-3-1-4-8-18)11-13-28(22,14-12-27)32-24(35)21-17-30-26(37-21)19-9-5-2-6-10-19/h1-10,16-17,22,33H,11-15H2,(H,31,34)(H,32,35)/t22-,27?,28?/m0/s1
• InChIKey: SSCGOMWYRRMAIP-ZJOVHXHXSA-N
• XLogP: 3.97
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide (CID 155123578) is N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide is O=C(NC12CCC(NC(=O)c3cnc(-c4ccccc4)o3)(CC1)[C@@H](O)C2)c1cnc(-c2ccccc2)o1.

What is the InChIKey of N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide?

The InChIKey is SSCGOMWYRRMAIP-ZJOVHXHXSA-N. The full InChI is InChI=1S/C28H26N4O5/c33-22-15-27(31-23(34)20-16-29-25(36-20)18-7-3-1-4-8-18)11-13-28(22,14-12-27)32-24(35)21-17-30-26(37-21)19-9-5-2-6-10-19/h1-10,16-17,22,33H,11-15H2,(H,31,34)(H,32,35)/t22-,27?,28?/m0/s1.

What are the key properties of N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide?

N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide has a molecular weight of 498.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-hydroxy-4-[(2-phenyl-1,3-oxazole-5-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]-2-phenyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155123578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).