1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C22H26N4O4S2 — CID 53106256

About 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 53106256) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 53106256
• Molecular Formula: C22H26N4O4S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.14
• IUPAC Name: 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• SMILES: CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccnc4)CC3)ccc21
• InChI: InChI=1S/C22H26N4O4S2/c1-15(2)26-19-6-5-18(12-20(19)31-22(26)28)32(29,30)25-10-7-17(8-11-25)21(27)24-14-16-4-3-9-23-13-16/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,24,27)
• InChIKey: FZLUBKYRGUUQQF-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 53106256) is 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccnc4)CC3)ccc21.

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

The InChIKey is FZLUBKYRGUUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-15(2)26-19-6-5-18(12-20(19)31-22(26)28)32(29,30)25-10-7-17(8-11-25)21(27)24-14-16-4-3-9-23-13-16/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,24,27).

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

1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)sulfonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 53106256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).