4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C27H27N5O3S2 — CID 100515994

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100515994) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100515994
• Molecular Formula: C27H27N5O3S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)s2)cc1
• InChI: InChI=1S/C27H27N5O3S2/c1-20-7-11-23(12-8-20)26-29-30-27(36-26)28-25(33)22-13-9-21(10-14-22)19-31-15-17-32(18-16-31)37(34,35)24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,28,30,33)
• InChIKey: BAGQDJGPNSOXDZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100515994) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(-c2nnc(NC(=O)c3ccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)cc3)s2)cc1.

What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is BAGQDJGPNSOXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-20-7-11-23(12-8-20)26-29-30-27(36-26)28-25(33)22-13-9-21(10-14-22)19-31-15-17-32(18-16-31)37(34,35)24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,28,30,33).

What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 533.68 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100515994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).