1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C20H17N5OS3 — CID 112834178

About 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112834178) has the molecular formula C20H17N5OS3 and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 112834178
• Molecular Formula: C20H17N5OS3
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.06
• IUPAC Name: 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nc(NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)sc1SCC#N
• InChI: InChI=1S/C20H17N5OS3/c1-12-15-10-16(17(26)23-20-22-13(2)19(29-20)27-9-8-21)28-18(15)25(24-12)11-14-6-4-3-5-7-14/h3-7,10H,9,11H2,1-2H3,(H,22,23,26)
• InChIKey: OCIJEQAFUOPCKL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 112834178) is 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nc(NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)sc1SCC#N.

What is the InChIKey of 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is OCIJEQAFUOPCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS3/c1-12-15-10-16(17(26)23-20-22-13(2)19(29-20)27-9-8-21)28-18(15)25(24-12)11-14-6-4-3-5-7-14/h3-7,10H,9,11H2,1-2H3,(H,22,23,26).

What are the key properties of 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 439.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112834178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).