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

C22H22N4O3S2 — CID 129235632

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

2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235632) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129235632
• Molecular Formula: C22H22N4O3S2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.11
• IUPAC Name: 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: CCC(c1ccccc1)N(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1
• InChI: InChI=1S/C22H22N4O3S2/c1-4-19(17-8-6-5-7-9-17)26(18-12-10-16(14-23)11-13-18)22-24-20(15(2)30-22)21(27)25-31(3,28)29/h5-13,19H,4H2,1-3H3,(H,25,27)
• InChIKey: GPHPHYWIGWCXHK-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235632) is 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is CCC(c1ccccc1)N(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1.

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

The InChIKey is GPHPHYWIGWCXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-4-19(17-8-6-5-7-9-17)26(18-12-10-16(14-23)11-13-18)22-24-20(15(2)30-22)21(27)25-31(3,28)29/h5-13,19H,4H2,1-3H3,(H,25,27).

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

2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-N-(1-phenylpropyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).