4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C28H30N4O4S2 — CID 43966285

About 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966285) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966285
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(OC)ccc3s2)cc1
• InChI: InChI=1S/C28H30N4O4S2/c1-3-22-8-4-5-16-32(22)38(34,35)24-12-9-21(10-13-24)27(33)31(19-20-7-6-15-29-18-20)28-30-25-17-23(36-2)11-14-26(25)37-28/h6-7,9-15,17-18,22H,3-5,8,16,19H2,1-2H3
• InChIKey: VWWHMLYHOXWTFA-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966285) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(OC)ccc3s2)cc1.

What is the InChIKey of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is VWWHMLYHOXWTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-3-22-8-4-5-16-32(22)38(34,35)24-12-9-21(10-13-24)27(33)31(19-20-7-6-15-29-18-20)28-30-25-17-23(36-2)11-14-26(25)37-28/h6-7,9-15,17-18,22H,3-5,8,16,19H2,1-2H3.

What are the key properties of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 550.71 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).