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

C33H36N6O4S — CID 22492955

IUPACbenzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCCOCC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1
InChIInChI=1S/C33H36N6O4S/c1-41-21-5-2-6-22-42-23-24-17-19-38(20-18-24)28-15-13-26(14-16-28)32-36-35-31(44-32)25-9-11-27(12-10-25)33(40)43-39-30-8-4-3-7-29(30)34-37-39/h3-4,7-16,24H,2,5-6,17-23H2,1H3
InChIKeyNHIAECQDASWDLS-UHFFFAOYSA-N
MW612.76 g/mol
LogP5.94
Rot. Bonds13

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

benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 22492955) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID22492955
Molecular FormulaC33H36N6O4S
Molecular Weight612.76 g/mol
Exact Mass612.25
IUPAC Namebenzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCCOCC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1
InChIInChI=1S/C33H36N6O4S/c1-41-21-5-2-6-22-42-23-24-17-19-38(20-18-24)28-15-13-26(14-16-28)32-36-35-31(44-32)25-9-11-27(12-10-25)33(40)43-39-30-8-4-3-7-29(30)34-37-39/h3-4,7-16,24H,2,5-6,17-23H2,1H3
InChIKeyNHIAECQDASWDLS-UHFFFAOYSA-N
XLogP5.94
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 55.94
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-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 22492955) is benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCCCOCC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is NHIAECQDASWDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-41-21-5-2-6-22-42-23-24-17-19-38(20-18-24)28-15-13-26(14-16-28)32-36-35-31(44-32)25-9-11-27(12-10-25)33(40)43-39-30-8-4-3-7-29(30)34-37-39/h3-4,7-16,24H,2,5-6,17-23H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 612.76 g/mol, XLogP of 5.94, 13 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-[4-(5-methoxypentoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 22492955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).