4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C21H27N3O3S2 — CID 5055376

About 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 5055376) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 5055376
• Molecular Formula: C21H27N3O3S2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.15
• IUPAC Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
• InChI: InChI=1S/C21H27N3O3S2/c1-2-16-7-5-6-14-24(16)29(26,27)17-12-10-15(11-13-17)20(25)23-21-22-18-8-3-4-9-19(18)28-21/h10-13,16H,2-9,14H2,1H3,(H,22,23,25)
• InChIKey: BUWODHPYLQLWDI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 5055376) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1.

What is the InChIKey of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is BUWODHPYLQLWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-2-16-7-5-6-14-24(16)29(26,27)17-12-10-15(11-13-17)20(25)23-21-22-18-8-3-4-9-19(18)28-21/h10-13,16H,2-9,14H2,1H3,(H,22,23,25).

What are the key properties of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 433.60 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 5055376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).