N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C28H40N4O4S2 — CID 43960289

About N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43960289) has the molecular formula C28H40N4O4S2 and a molecular weight of 560.79 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43960289
• Molecular Formula: C28H40N4O4S2
• Molecular Weight: 560.79 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3c(OC)ccc(C)c3s2)cc1
• InChI: InChI=1S/C28H40N4O4S2/c1-7-17-31(18-8-2)38(34,35)23-14-12-22(13-15-23)27(33)32(20-19-30(9-3)10-4)28-29-25-24(36-6)16-11-21(5)26(25)37-28/h11-16H,7-10,17-20H2,1-6H3
• InChIKey: LQDJYGBQKTXYKM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.79
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43960289) is N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N(CCN(CC)CC)c2nc3c(OC)ccc(C)c3s2)cc1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is LQDJYGBQKTXYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4S2/c1-7-17-31(18-8-2)38(34,35)23-14-12-22(13-15-23)27(33)32(20-19-30(9-3)10-4)28-29-25-24(36-6)16-11-21(5)26(25)37-28/h11-16H,7-10,17-20H2,1-6H3.

What are the key properties of N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 560.79 g/mol, XLogP of 5.41, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43960289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).