N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide

C30H34N4O5S2 — CID 43999596

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999596) has the molecular formula C30H34N4O5S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999596
• Molecular Formula: C30H34N4O5S2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.20
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc12
• InChI: InChI=1S/C30H34N4O5S2/c1-22-10-15-26(38-3)27-28(22)40-30(31-27)34(17-7-16-33-18-20-39-21-19-33)29(35)23-11-13-25(14-12-23)41(36,37)32(2)24-8-5-4-6-9-24/h4-6,8-15H,7,16-21H2,1-3H3
• InChIKey: YYHOAZILGPNDDX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999596) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc12.

What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is YYHOAZILGPNDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S2/c1-22-10-15-26(38-3)27-28(22)40-30(31-27)34(17-7-16-33-18-20-39-21-19-33)29(35)23-11-13-25(14-12-23)41(36,37)32(2)24-8-5-4-6-9-24/h4-6,8-15H,7,16-21H2,1-3H3.

What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide?

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 594.76 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).