N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

C26H26N4O5S2 — CID 43987918

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987918) has the molecular formula C26H26N4O5S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987918
• Molecular Formula: C26H26N4O5S2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.13
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
• InChI: InChI=1S/C26H26N4O5S2/c1-2-35-21-8-11-23-24(17-21)36-26(28-23)30(18-20-5-3-4-12-27-20)25(31)19-6-9-22(10-7-19)37(32,33)29-13-15-34-16-14-29/h3-12,17H,2,13-16,18H2,1H3
• InChIKey: NWSDSFNOOPYUPM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 43987918) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is NWSDSFNOOPYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S2/c1-2-35-21-8-11-23-24(17-21)36-26(28-23)30(18-20-5-3-4-12-27-20)25(31)19-6-9-22(10-7-19)37(32,33)29-13-15-34-16-14-29/h3-12,17H,2,13-16,18H2,1H3.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 538.65 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).