2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

C20H21N5OS2 — CID 78823360

About 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (PubChem CID 78823360) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• PubChem CID: 78823360
• Molecular Formula: C20H21N5OS2
• Molecular Weight: 411.56 g/mol
• Exact Mass: 411.12
• IUPAC Name: 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• SMILES: Cc1sc(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)c(C#N)c1C
• InChI: InChI=1S/C20H21N5OS2/c1-13-14(2)27-19(15(13)11-21)23-18(26)12-24-7-9-25(10-8-24)20-22-16-5-3-4-6-17(16)28-20/h3-6H,7-10,12H2,1-2H3,(H,23,26)
• InChIKey: JWHRUMROKQSQQG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 72.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?

The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (CID 78823360) is 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?

The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is Cc1sc(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)c(C#N)c1C.

What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?

The InChIKey is JWHRUMROKQSQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-13-14(2)27-19(15(13)11-21)23-18(26)12-24-7-9-25(10-8-24)20-22-16-5-3-4-6-17(16)28-20/h3-6H,7-10,12H2,1-2H3,(H,23,26).

What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?

2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide has a molecular weight of 411.56 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 78823360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).