N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

C28H30N4O3S2 — CID 43966000

About N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966000) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966000
• Molecular Formula: C28H30N4O3S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1
• InChI: InChI=1S/C28H30N4O3S2/c1-3-21-6-11-25-26(17-21)36-28(30-25)32(19-22-5-4-14-29-18-22)27(33)23-7-9-24(10-8-23)37(34,35)31-15-12-20(2)13-16-31/h4-11,14,17-18,20H,3,12-13,15-16,19H2,1-2H3
• InChIKey: SICHSEOJPXOFGI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966000) is N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1.

What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is SICHSEOJPXOFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-3-21-6-11-25-26(17-21)36-28(30-25)32(19-22-5-4-14-29-18-22)27(33)23-7-9-24(10-8-23)37(34,35)31-15-12-20(2)13-16-31/h4-11,14,17-18,20H,3,12-13,15-16,19H2,1-2H3.

What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 534.71 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).