N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide

C24H29N3O4S2 — CID 29138820

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29138820) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 29138820
• Molecular Formula: C24H29N3O4S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.16
• IUPAC Name: N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)c1
• InChI: InChI=1S/C24H29N3O4S2/c1-4-33(29,30)20-7-5-6-19(16-20)23(28)27(9-8-26-10-12-31-13-11-26)24-25-21-14-17(2)18(3)15-22(21)32-24/h5-7,14-16H,4,8-13H2,1-3H3
• InChIKey: KPJJYKMMOPSAHT-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29138820) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide is CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)c1.

What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is KPJJYKMMOPSAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-4-33(29,30)20-7-5-6-19(16-20)23(28)27(9-8-26-10-12-31-13-11-26)24-25-21-14-17(2)18(3)15-22(21)32-24/h5-7,14-16H,4,8-13H2,1-3H3.

What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide?

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 487.65 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29138820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).