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

C37H35N7O2S — CID 20655253

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

benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655253) has the molecular formula C37H35N7O2S and a molecular weight of 641.80 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655253
• Molecular Formula: C37H35N7O2S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.26
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(-c4ccc(N5CCN(C6CCCCC6)CC5)cc4)cc3)s2)cc1
• InChI: InChI=1S/C37H35N7O2S/c45-37(46-44-34-9-5-4-8-33(34)38-41-44)30-16-14-29(15-17-30)36-40-39-35(47-36)28-12-10-26(11-13-28)27-18-20-32(21-19-27)43-24-22-42(23-25-43)31-6-2-1-3-7-31/h4-5,8-21,31H,1-3,6-7,22-25H2
• InChIKey: KTRAIQWCUMOCQB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 89.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	7.01
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-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655253) is benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

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

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(-c4ccc(N5CCN(C6CCCCC6)CC5)cc4)cc3)s2)cc1.

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

The InChIKey is KTRAIQWCUMOCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O2S/c45-37(46-44-34-9-5-4-8-33(34)38-41-44)30-16-14-29(15-17-30)36-40-39-35(47-36)28-12-10-26(11-13-28)27-18-20-32(21-19-27)43-24-22-42(23-25-43)31-6-2-1-3-7-31/h4-5,8-21,31H,1-3,6-7,22-25H2.

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

benzotriazol-1-yl 4-[5-[4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 641.80 g/mol, XLogP of 7.01, 7 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-(4-cyclohexylpiperazin-1-yl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).