benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate

C32H26N6O2S — CID 20655265

About benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655265) has the molecular formula C32H26N6O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655265
• Molecular Formula: C32H26N6O2S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.18
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCC(c5ccccc5)CC4)cc3)s2)cc1
• InChI: InChI=1S/C32H26N6O2S/c39-32(40-38-29-9-5-4-8-28(29)33-36-38)26-12-10-24(11-13-26)30-34-35-31(41-30)25-14-16-27(17-15-25)37-20-18-23(19-21-37)22-6-2-1-3-7-22/h1-17,23H,18-21H2
• InChIKey: OLXQFMHVVZQFQF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 86.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655265) is benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCC(c5ccccc5)CC4)cc3)s2)cc1.

What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The InChIKey is OLXQFMHVVZQFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O2S/c39-32(40-38-29-9-5-4-8-28(29)33-36-38)26-12-10-24(11-13-26)30-34-35-31(41-30)25-14-16-27(17-15-25)37-20-18-23(19-21-37)22-6-2-1-3-7-22/h1-17,23H,18-21H2.

What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 558.67 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 4-[5-[4-(4-phenylpiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).