N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide

C24H28FN3O4S2 — CID 29072714

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 29072714) has the molecular formula C24H28FN3O4S2 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 29072714
• Molecular Formula: C24H28FN3O4S2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12
• InChI: InChI=1S/C24H28FN3O4S2/c1-17-4-5-18(2)23-22(17)26-24(33-23)28(11-3-10-27-12-14-32-15-13-27)21(29)16-34(30,31)20-8-6-19(25)7-9-20/h4-9H,3,10-16H2,1-2H3
• InChIKey: WZPHYXUQWYOIEG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide (CID 29072714) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide is Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CS(=O)(=O)c3ccc(F)cc3)nc12.

What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is WZPHYXUQWYOIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S2/c1-17-4-5-18(2)23-22(17)26-24(33-23)28(11-3-10-27-12-14-32-15-13-27)21(29)16-34(30,31)20-8-6-19(25)7-9-20/h4-9H,3,10-16H2,1-2H3.

What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide?

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 505.64 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 29072714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).