N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide

C29H33N5O3S2 — CID 121045884

About N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 121045884) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 121045884
• Molecular Formula: C29H33N5O3S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: Cc1ccc2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)nc2c1C
• InChI: InChI=1S/C29H33N5O3S2/c1-21-9-14-26-27(22(21)2)31-29(38-26)34-19-17-33(18-20-34)16-15-30-28(35)23-10-12-25(13-11-23)39(36,37)32(3)24-7-5-4-6-8-24/h4-14H,15-20H2,1-3H3,(H,30,35)
• InChIKey: PHHAIDXVDQJLGC-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide (CID 121045884) is N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide is Cc1ccc2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)nc2c1C.

What is the InChIKey of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

The InChIKey is PHHAIDXVDQJLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-21-9-14-26-27(22(21)2)31-29(38-26)34-19-17-33(18-20-34)16-15-30-28(35)23-10-12-25(13-11-23)39(36,37)32(3)24-7-5-4-6-8-24/h4-14H,15-20H2,1-3H3,(H,30,35).

What are the key properties of N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide?

N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 563.75 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 121045884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).