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

C33H35N7O2S — CID 20655251

IUPACbenzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCC1(C)CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1
InChIInChI=1S/C33H35N7O2S/c1-33(2)17-15-27(16-18-33)39-21-19-38(20-22-39)26-13-11-24(12-14-26)31-36-35-30(43-31)23-7-9-25(10-8-23)32(41)42-40-29-6-4-3-5-28(29)34-37-40/h3-14,27H,15-22H2,1-2H3
InChIKeyXCIHAXQTKGOAAU-UHFFFAOYSA-N
MW593.76 g/mol
LogP5.98
Rot. Bonds6

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

benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655251) has the molecular formula C33H35N7O2S and a molecular weight of 593.76 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655251
Molecular FormulaC33H35N7O2S
Molecular Weight593.76 g/mol
Exact Mass593.26
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCC1(C)CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1
InChIInChI=1S/C33H35N7O2S/c1-33(2)17-15-27(16-18-33)39-21-19-38(20-22-39)26-13-11-24(12-14-26)31-36-35-30(43-31)23-7-9-25(10-8-23)32(41)42-40-29-6-4-3-5-28(29)34-37-40/h3-14,27H,15-22H2,1-2H3
InChIKeyXCIHAXQTKGOAAU-UHFFFAOYSA-N
XLogP5.98
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 55.98
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-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655251) is benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is CC1(C)CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is XCIHAXQTKGOAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2S/c1-33(2)17-15-27(16-18-33)39-21-19-38(20-22-39)26-13-11-24(12-14-26)31-36-35-30(43-31)23-7-9-25(10-8-23)32(41)42-40-29-6-4-3-5-28(29)34-37-40/h3-14,27H,15-22H2,1-2H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 593.76 g/mol, XLogP of 5.98, 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-(4,4-dimethylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).