2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C22H22N4O4S2 — CID 129236136

About 2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129236136) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129236136
• Molecular Formula: C22H22N4O4S2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.11
• IUPAC Name: 2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: COc1ccccc1CCN(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1
• InChI: InChI=1S/C22H22N4O4S2/c1-15-20(21(27)25-32(3,28)29)24-22(31-15)26(18-10-8-16(14-23)9-11-18)13-12-17-6-4-5-7-19(17)30-2/h4-11H,12-13H2,1-3H3,(H,25,27)
• InChIKey: OPAOPNJDCVZJML-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129236136) is 2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is COc1ccccc1CCN(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1.

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

The InChIKey is OPAOPNJDCVZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-15-20(21(27)25-32(3,28)29)24-22(31-15)26(18-10-8-16(14-23)9-11-18)13-12-17-6-4-5-7-19(17)30-2/h4-11H,12-13H2,1-3H3,(H,25,27).

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

2-[4-cyano-N-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.40, 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-[2-(2-methoxyphenyl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129236136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).