N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

C21H22N4O4S — CID 56518419

About N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (PubChem CID 56518419) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
• PubChem CID: 56518419
• Molecular Formula: C21H22N4O4S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.14
• IUPAC Name: N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
• SMILES: Cc1cc(NC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)ccc1C(N)=O
• InChI: InChI=1S/C21H22N4O4S/c1-13-11-15(8-9-16(13)19(22)26)23-21(27)14-5-4-10-25(12-14)20-17-6-2-3-7-18(17)30(28,29)24-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: XQFLDXAXXBWQIL-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The IUPAC name of N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (CID 56518419) is N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is Cc1cc(NC(=O)C2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)ccc1C(N)=O.

What is the InChIKey of N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

The InChIKey is XQFLDXAXXBWQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-13-11-15(8-9-16(13)19(22)26)23-21(27)14-5-4-10-25(12-14)20-17-6-2-3-7-18(17)30(28,29)24-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H2,22,26)(H,23,27).

What are the key properties of N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?

N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamoyl-3-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 56518419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).