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

C32H33N7O2S — CID 22492883

IUPACbenzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCN(CC5CCCCC5)CC4)cc3)s2)cc1
InChIInChI=1S/C32H33N7O2S/c40-32(41-39-29-9-5-4-8-28(29)33-36-39)26-12-10-24(11-13-26)30-34-35-31(42-30)25-14-16-27(17-15-25)38-20-18-37(19-21-38)22-23-6-2-1-3-7-23/h4-5,8-17,23H,1-3,6-7,18-22H2
InChIKeyMUEKLNLRYFJSRT-UHFFFAOYSA-N
MW579.73 g/mol
LogP5.59
Rot. Bonds7

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

benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 22492883) has the molecular formula C32H33N7O2S and a molecular weight of 579.73 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID22492883
Molecular FormulaC32H33N7O2S
Molecular Weight579.73 g/mol
Exact Mass579.24
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCN(CC5CCCCC5)CC4)cc3)s2)cc1
InChIInChI=1S/C32H33N7O2S/c40-32(41-39-29-9-5-4-8-28(29)33-36-39)26-12-10-24(11-13-26)30-34-35-31(42-30)25-14-16-27(17-15-25)38-20-18-37(19-21-38)22-23-6-2-1-3-7-23/h4-5,8-17,23H,1-3,6-7,18-22H2
InChIKeyMUEKLNLRYFJSRT-UHFFFAOYSA-N
XLogP5.59
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 55.59
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-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 22492883) is benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCN(CC5CCCCC5)CC4)cc3)s2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is MUEKLNLRYFJSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2S/c40-32(41-39-29-9-5-4-8-28(29)33-36-39)26-12-10-24(11-13-26)30-34-35-31(42-30)25-14-16-27(17-15-25)38-20-18-37(19-21-38)22-23-6-2-1-3-7-23/h4-5,8-17,23H,1-3,6-7,18-22H2.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 579.73 g/mol, XLogP of 5.59, 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-(cyclohexylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 22492883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).