4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H22ClFN4O4S2 — CID 58215283

About 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58215283) has the molecular formula C25H22ClFN4O4S2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 58215283
• Molecular Formula: C25H22ClFN4O4S2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.08
• IUPAC Name: 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1
• InChI: InChI=1S/C25H22ClFN4O4S2/c1-15-21(23(29-35-15)22-19(26)3-2-4-20(22)27)24(32)31-12-9-17(10-13-31)16-5-7-18(8-6-16)37(33,34)30-25-28-11-14-36-25/h2-8,11,14,17H,9-10,12-13H2,1H3,(H,28,30)
• InChIKey: AIJUAYYMJGOALO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58215283) is 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.

What is the InChIKey of 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is AIJUAYYMJGOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O4S2/c1-15-21(23(29-35-15)22-19(26)3-2-4-20(22)27)24(32)31-12-9-17(10-13-31)16-5-7-18(8-6-16)37(33,34)30-25-28-11-14-36-25/h2-8,11,14,17H,9-10,12-13H2,1H3,(H,28,30).

What are the key properties of 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 561.06 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58215283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).