N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide

C25H27N3O3S3 — CID 16874523

About N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide (PubChem CID 16874523) has the molecular formula C25H27N3O3S3 and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
• PubChem CID: 16874523
• Molecular Formula: C25H27N3O3S3
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C25H27N3O3S3/c1-5-6-15-28(4)34(30,31)19-13-11-18(12-14-19)23(29)27-25-22(16(2)17(3)32-25)24-26-20-9-7-8-10-21(20)33-24/h7-14H,5-6,15H2,1-4H3,(H,27,29)
• InChIKey: LXWSZQJWXTVRBM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide (CID 16874523) is N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2-c2nc3ccccc3s2)cc1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide?

The InChIKey is LXWSZQJWXTVRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S3/c1-5-6-15-28(4)34(30,31)19-13-11-18(12-14-19)23(29)27-25-22(16(2)17(3)32-25)24-26-20-9-7-8-10-21(20)33-24/h7-14H,5-6,15H2,1-4H3,(H,27,29).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide?

N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide has a molecular weight of 513.71 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 16874523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).