1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide

C22H22N4O3S4 — CID 16828394

About 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide

1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16828394) has the molecular formula C22H22N4O3S4 and a molecular weight of 518.71 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 16828394
• Molecular Formula: C22H22N4O3S4
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.06
• IUPAC Name: 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide
• SMILES: CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc5nc(C)sc5c4s3)CC2)cc1
• InChI: InChI=1S/C22H22N4O3S4/c1-13-23-17-7-8-18-20(19(17)31-13)32-22(24-18)25-21(27)14-9-11-26(12-10-14)33(28,29)16-5-3-15(30-2)4-6-16/h3-8,14H,9-12H2,1-2H3,(H,24,25,27)
• InChIKey: JQLMWOVTDBRDDS-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide (CID 16828394) is 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc5nc(C)sc5c4s3)CC2)cc1.

What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is JQLMWOVTDBRDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S4/c1-13-23-17-7-8-18-20(19(17)31-13)32-22(24-18)25-21(27)14-9-11-26(12-10-14)33(28,29)16-5-3-15(30-2)4-6-16/h3-8,14H,9-12H2,1-2H3,(H,24,25,27).

What are the key properties of 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide?

1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 518.71 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16828394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).