N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

C23H27N3O4S3 — CID 53106354

About N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide

N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 53106354) has the molecular formula C23H27N3O4S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
• PubChem CID: 53106354
• Molecular Formula: C23H27N3O4S3
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
• SMILES: CCCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(SC)c4)CC3)ccc21
• InChI: InChI=1S/C23H27N3O4S3/c1-3-11-26-20-8-7-19(15-21(20)32-23(26)28)33(29,30)25-12-9-16(10-13-25)22(27)24-17-5-4-6-18(14-17)31-2/h4-8,14-16H,3,9-13H2,1-2H3,(H,24,27)
• InChIKey: RSULHFUJMJTANU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

The IUPAC name of N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide (CID 53106354) is N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

The canonical SMILES for N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is CCCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(SC)c4)CC3)ccc21.

What is the InChIKey of N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

The InChIKey is RSULHFUJMJTANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S3/c1-3-11-26-20-8-7-19(15-21(20)32-23(26)28)33(29,30)25-12-9-16(10-13-25)22(27)24-17-5-4-6-18(14-17)31-2/h4-8,14-16H,3,9-13H2,1-2H3,(H,24,27).

What are the key properties of N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide?

N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 505.69 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylsulfanylphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 53106354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).