2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide

C23H22N4O2S — CID 112799099

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 112799099) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
• PubChem CID: 112799099
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
• SMILES: Cc1ccc(Cn2nccc2NC(=O)c2ccccc2SCc2cc(C)no2)cc1
• InChI: InChI=1S/C23H22N4O2S/c1-16-7-9-18(10-8-16)14-27-22(11-12-24-27)25-23(28)20-5-3-4-6-21(20)30-15-19-13-17(2)26-29-19/h3-13H,14-15H2,1-2H3,(H,25,28)
• InChIKey: UTTMHTDDCKUBNQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?

The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide (CID 112799099) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide.

What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?

The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide is Cc1ccc(Cn2nccc2NC(=O)c2ccccc2SCc2cc(C)no2)cc1.

What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?

The InChIKey is UTTMHTDDCKUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16-7-9-18(10-8-16)14-27-22(11-12-24-27)25-23(28)20-5-3-4-6-21(20)30-15-19-13-17(2)26-29-19/h3-13H,14-15H2,1-2H3,(H,25,28).

What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide?

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 112799099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).