1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide

C25H26N4OS2 — CID 176999932

About 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide

1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176999932) has the molecular formula C25H26N4OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide
• PubChem CID: 176999932
• Molecular Formula: C25H26N4OS2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.15
• IUPAC Name: 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide
• SMILES: CNC(=O)C1CN(Cc2ccc(-c3ncc(-c4ccc(SC(C)C)c(C#N)c4)s3)cc2)C1
• InChI: InChI=1S/C25H26N4OS2/c1-16(2)31-22-9-8-19(10-20(22)11-26)23-12-28-25(32-23)18-6-4-17(5-7-18)13-29-14-21(15-29)24(30)27-3/h4-10,12,16,21H,13-15H2,1-3H3,(H,27,30)
• InChIKey: DUASGOUNEUNSIW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide?

The IUPAC name of 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide (CID 176999932) is 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide.

What is the SMILES notation for 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide?

The canonical SMILES for 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(Cc2ccc(-c3ncc(-c4ccc(SC(C)C)c(C#N)c4)s3)cc2)C1.

What is the InChIKey of 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide?

The InChIKey is DUASGOUNEUNSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS2/c1-16(2)31-22-9-8-19(10-20(22)11-26)23-12-28-25(32-23)18-6-4-17(5-7-18)13-29-14-21(15-29)24(30)27-3/h4-10,12,16,21H,13-15H2,1-3H3,(H,27,30).

What are the key properties of 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide?

1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-(3-cyano-4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176999932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).