benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate

C35H40N6O4S — CID 87947629

IUPACbenzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCCCCCN1CCC(Oc2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1
InChIInChI=1S/C35H40N6O4S/c1-43-25-9-5-3-2-4-8-22-40-23-20-30(21-24-40)44-29-18-16-27(17-19-29)34-38-37-33(46-34)26-12-14-28(15-13-26)35(42)45-41-32-11-7-6-10-31(32)36-39-41/h6-7,10-19,30H,2-5,8-9,20-25H2,1H3
InChIKeyFVSPTFJUFGDXAM-UHFFFAOYSA-N
MW640.81 g/mol
LogP6.72
Rot. Bonds15

About benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 87947629) has the molecular formula C35H40N6O4S and a molecular weight of 640.81 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID87947629
Molecular FormulaC35H40N6O4S
Molecular Weight640.81 g/mol
Exact Mass640.28
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCCCCCN1CCC(Oc2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1
InChIInChI=1S/C35H40N6O4S/c1-43-25-9-5-3-2-4-8-22-40-23-20-30(21-24-40)44-29-18-16-27(17-19-29)34-38-37-33(46-34)26-12-14-28(15-13-26)35(42)45-41-32-11-7-6-10-31(32)36-39-41/h6-7,10-19,30H,2-5,8-9,20-25H2,1H3
InChIKeyFVSPTFJUFGDXAM-UHFFFAOYSA-N
XLogP6.72
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 87947629) is benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCCCCCCN1CCC(Oc2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is FVSPTFJUFGDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4S/c1-43-25-9-5-3-2-4-8-22-40-23-20-30(21-24-40)44-29-18-16-27(17-19-29)34-38-37-33(46-34)26-12-14-28(15-13-26)35(42)45-41-32-11-7-6-10-31(32)36-39-41/h6-7,10-19,30H,2-5,8-9,20-25H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 640.81 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 87947629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).