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

C20H23N3O4S3 — CID 53106237

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

1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 53106237) has the molecular formula C20H23N3O4S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 53106237
• Molecular Formula: C20H23N3O4S3
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.09
• IUPAC Name: 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• SMILES: CCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)ccc21
• InChI: InChI=1S/C20H23N3O4S3/c1-2-23-17-6-5-16(12-18(17)29-20(23)25)30(26,27)22-9-7-14(8-10-22)19(24)21-13-15-4-3-11-28-15/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,21,24)
• InChIKey: YKCSEGLVGRHFQJ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 53106237) is 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

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

The canonical SMILES for 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is CCn1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)ccc21.

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

The InChIKey is YKCSEGLVGRHFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S3/c1-2-23-17-6-5-16(12-18(17)29-20(23)25)30(26,27)22-9-7-14(8-10-22)19(24)21-13-15-4-3-11-28-15/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,21,24).

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

1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 53106237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).