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

C31H31N7O2S — CID 20655260

IUPACbenzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCN(C5CCCCC5)CC4)cc3)s2)cc1
InChIInChI=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
InChIKeyHCLUEMJGAAPSLM-UHFFFAOYSA-N
MW565.70 g/mol
LogP5.34
Rot. Bonds6

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 Namebenzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655260
Molecular FormulaC31H31N7O2S
Molecular Weight565.70 g/mol
Exact Mass565.23
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCN(C5CCCCC5)CC4)cc3)s2)cc1
InChIInChI=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
InChIKeyHCLUEMJGAAPSLM-UHFFFAOYSA-N
XLogP5.34
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).