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

C29H24N8O2S — CID 20655242

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

benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655242) has the molecular formula C29H24N8O2S and a molecular weight of 548.63 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655242
• Molecular Formula: C29H24N8O2S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.17
• IUPAC Name: benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3cnn(-c4ccc(N5CCCCC5)cc4)c3)s2)cc1
• InChI: InChI=1S/C29H24N8O2S/c38-29(39-37-26-7-3-2-6-25(26)31-34-37)21-10-8-20(9-11-21)27-32-33-28(40-27)22-18-30-36(19-22)24-14-12-23(13-15-24)35-16-4-1-5-17-35/h2-3,6-15,18-19H,1,4-5,16-17H2
• InChIKey: OICOEOBENBIAQV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 103.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655242) is benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate.

What is the SMILES notation for benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3cnn(-c4ccc(N5CCCCC5)cc4)c3)s2)cc1.

What is the InChIKey of benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?

The InChIKey is OICOEOBENBIAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8O2S/c38-29(39-37-26-7-3-2-6-25(26)31-34-37)21-10-8-20(9-11-21)27-32-33-28(40-27)22-18-30-36(19-22)24-14-12-23(13-15-24)35-16-4-1-5-17-35/h2-3,6-15,18-19H,1,4-5,16-17H2.

What are the key properties of benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate?

benzotriazol-1-yl 4-[5-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 548.63 g/mol, XLogP of 5.06, 6 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-[1-(4-piperidin-1-ylphenyl)pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).