3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide

C27H23N5O2S — CID 99172831

About 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide

3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide (PubChem CID 99172831) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
• PubChem CID: 99172831
• Molecular Formula: C27H23N5O2S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.16
• IUPAC Name: 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide
• SMILES: Cn1cnnc1Sc1ccc(NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1
• InChI: InChI=1S/C27H23N5O2S/c1-32-18-28-31-27(32)35-22-14-12-21(13-15-22)29-23(33)16-17-24-30-25(19-8-4-2-5-9-19)26(34-24)20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3,(H,29,33)
• InChIKey: RWRBGUYUFFCXCT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

The IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide (CID 99172831) is 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide.

What is the SMILES notation for 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

The canonical SMILES for 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide is Cn1cnnc1Sc1ccc(NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1.

What is the InChIKey of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

The InChIKey is RWRBGUYUFFCXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-32-18-28-31-27(32)35-22-14-12-21(13-15-22)29-23(33)16-17-24-30-25(19-8-4-2-5-9-19)26(34-24)20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3,(H,29,33).

What are the key properties of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide?

3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide has a molecular weight of 481.58 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide is sourced from PubChem (CID 99172831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).