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

C31H31N7O2S — CID 20655260

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

benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655260) has the molecular formula C31H31N7O2S and a molecular weight of 565.70 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655260
• Molecular Formula: C31H31N7O2S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.23
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCN(C5CCCCC5)CC4)cc3)s2)cc1
• InChI: InChI=1S/C31H31N7O2S/c39-31(40-38-28-9-5-4-8-27(28)32-35-38)24-12-10-22(11-13-24)29-33-34-30(41-29)23-14-16-26(17-15-23)37-20-18-36(19-21-37)25-6-2-1-3-7-25/h4-5,8-17,25H,1-3,6-7,18-21H2
• InChIKey: HCLUEMJGAAPSLM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 89.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655260) is benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

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

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCN(C5CCCCC5)CC4)cc3)s2)cc1.

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

The InChIKey is HCLUEMJGAAPSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2S/c39-31(40-38-28-9-5-4-8-27(28)32-35-38)24-12-10-22(11-13-24)29-33-34-30(41-29)23-14-16-26(17-15-23)37-20-18-36(19-21-37)25-6-2-1-3-7-25/h4-5,8-17,25H,1-3,6-7,18-21H2.

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

benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 565.70 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).