5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C20H15ClF2N4O4S2 — CID 129235681

About 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide

5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235681) has the molecular formula C20H15ClF2N4O4S2 and a molecular weight of 512.95 g/mol. Its IUPAC name is 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235681
• Molecular Formula: C20H15ClF2N4O4S2
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.02
• IUPAC Name: 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1nc(N(Cc2cccc(OC(F)F)c2)c2ccc(C#N)cc2)sc1Cl
• InChI: InChI=1S/C20H15ClF2N4O4S2/c1-33(29,30)26-18(28)16-17(21)32-20(25-16)27(14-7-5-12(10-24)6-8-14)11-13-3-2-4-15(9-13)31-19(22)23/h2-9,19H,11H2,1H3,(H,26,28)
• InChIKey: IWQAMBQZNABCFX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235681) is 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide is CS(=O)(=O)NC(=O)c1nc(N(Cc2cccc(OC(F)F)c2)c2ccc(C#N)cc2)sc1Cl.

What is the InChIKey of 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The InChIKey is IWQAMBQZNABCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O4S2/c1-33(29,30)26-18(28)16-17(21)32-20(25-16)27(14-7-5-12(10-24)6-8-14)11-13-3-2-4-15(9-13)31-19(22)23/h2-9,19H,11H2,1H3,(H,26,28).

What are the key properties of 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 512.95 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).