2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide

C25H20FN5O3S2 — CID 135354094

About 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 135354094) has the molecular formula C25H20FN5O3S2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 135354094
• Molecular Formula: C25H20FN5O3S2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide
• SMILES: Cc1sc(N(Cc2ccc(F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C25H20FN5O3S2/c1-17-23(24(32)30-36(33,34)16-20-3-2-12-28-14-20)29-25(35-17)31(15-19-4-8-21(26)9-5-19)22-10-6-18(13-27)7-11-22/h2-12,14H,15-16H2,1H3,(H,30,32)
• InChIKey: RLHQKEYWQFYYGW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide (CID 135354094) is 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc(F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)Cc1cccnc1.

What is the InChIKey of 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide?

The InChIKey is RLHQKEYWQFYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3S2/c1-17-23(24(32)30-36(33,34)16-20-3-2-12-28-14-20)29-25(35-17)31(15-19-4-8-21(26)9-5-19)22-10-6-18(13-27)7-11-22/h2-12,14H,15-16H2,1H3,(H,30,32).

What are the key properties of 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide?

2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 521.60 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-[(4-fluorophenyl)methyl]anilino]-5-methyl-N-(pyridin-3-ylmethylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135354094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).