2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C25H23ClN4O2S — CID 2745711

About 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2745711) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 2745711
• Molecular Formula: C25H23ClN4O2S
• Molecular Weight: 479.01 g/mol
• Exact Mass: 478.12
• IUPAC Name: 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
• SMILES: Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1
• InChI: InChI=1S/C25H23ClN4O2S/c1-15(2)17-6-10-20(11-7-17)28-22(31)14-33-25-27-13-12-21(29-25)23-16(3)32-30-24(23)18-4-8-19(26)9-5-18/h4-13,15H,14H2,1-3H3,(H,28,31)
• InChIKey: QZBJNXWXBXTYAO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.01
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 2745711) is 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1.

What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is QZBJNXWXBXTYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-15(2)17-6-10-20(11-7-17)28-22(31)14-33-25-27-13-12-21(29-25)23-16(3)32-30-24(23)18-4-8-19(26)9-5-18/h4-13,15H,14H2,1-3H3,(H,28,31).

What are the key properties of 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?

2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 479.01 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2745711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).