N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

C28H30N4O4S2 — CID 43966354

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966354) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966354
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)nc2c1
• InChI: InChI=1S/C28H30N4O4S2/c1-18-12-19(2)26-25(13-18)30-28(37-26)32(17-22-6-5-11-29-14-22)27(33)23-7-9-24(10-8-23)38(34,35)31-15-20(3)36-21(4)16-31/h5-14,20-21H,15-17H2,1-4H3
• InChIKey: KLZOFVGULPDVPW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 43966354) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)nc2c1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is KLZOFVGULPDVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-18-12-19(2)26-25(13-18)30-28(37-26)32(17-22-6-5-11-29-14-22)27(33)23-7-9-24(10-8-23)38(34,35)31-15-20(3)36-21(4)16-31/h5-14,20-21H,15-17H2,1-4H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 550.71 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).