2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C21H20N4OS2 — CID 26645449

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 26645449) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• PubChem CID: 26645449
• Molecular Formula: C21H20N4OS2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.11
• IUPAC Name: 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
• SMILES: Cc1nc(-c2cccc(NC(=O)CN(C)Cc3nc4ccccc4s3)c2)cs1
• InChI: InChI=1S/C21H20N4OS2/c1-14-22-18(13-27-14)15-6-5-7-16(10-15)23-20(26)11-25(2)12-21-24-17-8-3-4-9-19(17)28-21/h3-10,13H,11-12H2,1-2H3,(H,23,26)
• InChIKey: LQUXUJIHIKJRIY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 26645449) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is Cc1nc(-c2cccc(NC(=O)CN(C)Cc3nc4ccccc4s3)c2)cs1.

What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

The InChIKey is LQUXUJIHIKJRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-14-22-18(13-27-14)15-6-5-7-16(10-15)23-20(26)11-25(2)12-21-24-17-8-3-4-9-19(17)28-21/h3-10,13H,11-12H2,1-2H3,(H,23,26).

What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 26645449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).