2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

C19H19N5OS3 — CID 145326690

About 2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 145326690) has the molecular formula C19H19N5OS3 and a molecular weight of 429.60 g/mol. Its IUPAC name is 2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
• PubChem CID: 145326690
• Molecular Formula: C19H19N5OS3
• Molecular Weight: 429.60 g/mol
• Exact Mass: 429.08
• IUPAC Name: 2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
• SMILES: CSNC(=O)c1nc(N(CCc2scnc2C)c2ccc(C#N)cc2)sc1C
• InChI: InChI=1S/C19H19N5OS3/c1-12-16(27-11-21-12)8-9-24(15-6-4-14(10-20)5-7-15)19-22-17(13(2)28-19)18(25)23-26-3/h4-7,11H,8-9H2,1-3H3,(H,23,25)
• InChIKey: CVOBEPAROHKVIO-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 145326690) is 2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is CSNC(=O)c1nc(N(CCc2scnc2C)c2ccc(C#N)cc2)sc1C.

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

The InChIKey is CVOBEPAROHKVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS3/c1-12-16(27-11-21-12)8-9-24(15-6-4-14(10-20)5-7-15)19-22-17(13(2)28-19)18(25)23-26-3/h4-7,11H,8-9H2,1-3H3,(H,23,25).

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

2-[4-cyano-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 429.60 g/mol, XLogP of 4.48, 7 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-(4-methyl-1,3-thiazol-5-yl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145326690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).