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

C32H33N7O2S — CID 20655255

IUPACbenzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1
InChIInChI=1S/C32H33N7O2S/c1-22-6-14-26(15-7-22)37-18-20-38(21-19-37)27-16-12-24(13-17-27)31-35-34-30(42-31)23-8-10-25(11-9-23)32(40)41-39-29-5-3-2-4-28(29)33-36-39/h2-5,8-13,16-17,22,26H,6-7,14-15,18-21H2,1H3
InChIKeyVEMICEJSJOFHEI-UHFFFAOYSA-N
MW579.73 g/mol
LogP5.59
Rot. Bonds6

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

benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655255) 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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655255
Molecular FormulaC32H33N7O2S
Molecular Weight579.73 g/mol
Exact Mass579.24
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1
InChIInChI=1S/C32H33N7O2S/c1-22-6-14-26(15-7-22)37-18-20-38(21-19-37)27-16-12-24(13-17-27)31-35-34-30(42-31)23-8-10-25(11-9-23)32(40)41-39-29-5-3-2-4-28(29)33-36-39/h2-5,8-13,16-17,22,26H,6-7,14-15,18-21H2,1H3
InChIKeyVEMICEJSJOFHEI-UHFFFAOYSA-N
XLogP5.59
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655255) is benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is VEMICEJSJOFHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2S/c1-22-6-14-26(15-7-22)37-18-20-38(21-19-37)27-16-12-24(13-17-27)31-35-34-30(42-31)23-8-10-25(11-9-23)32(40)41-39-29-5-3-2-4-28(29)33-36-39/h2-5,8-13,16-17,22,26H,6-7,14-15,18-21H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 579.73 g/mol, XLogP of 5.59, 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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).