4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C24H29N3O3S2 — CID 16825438

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

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16825438) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 16825438
• Molecular Formula: C24H29N3O3S2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.17
• IUPAC Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1
• InChI: InChI=1S/C24H29N3O3S2/c1-4-19-7-5-6-14-27(19)32(29,30)20-11-8-17(9-12-20)23(28)26-24-25-21-13-10-18(16(2)3)15-22(21)31-24/h8-13,15-16,19H,4-7,14H2,1-3H3,(H,25,26,28)
• InChIKey: ODMYKNRFLGDNSW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	5.63
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-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 16825438) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(C(C)C)cc3s2)cc1.

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

The InChIKey is ODMYKNRFLGDNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-4-19-7-5-6-14-27(19)32(29,30)20-11-8-17(9-12-20)23(28)26-24-25-21-13-10-18(16(2)3)15-22(21)31-24/h8-13,15-16,19H,4-7,14H2,1-3H3,(H,25,26,28).

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

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 471.65 g/mol, XLogP of 5.63, 6 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-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16825438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).