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

C32H34N6O4S — CID 22492967

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

benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 22492967) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 22492967
• Molecular Formula: C32H34N6O4S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.24
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: COCCCCCOC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1
• InChI: InChI=1S/C32H34N6O4S/c1-40-21-5-2-6-22-41-27-17-19-37(20-18-27)26-15-13-24(14-16-26)31-35-34-30(43-31)23-9-11-25(12-10-23)32(39)42-38-29-8-4-3-7-28(29)33-36-38/h3-4,7-16,27H,2,5-6,17-22H2,1H3
• InChIKey: AFWHLWFQOJZHAE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 104.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 22492967) is benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)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-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCCCOC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1.

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

The InChIKey is AFWHLWFQOJZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4S/c1-40-21-5-2-6-22-41-27-17-19-37(20-18-27)26-15-13-24(14-16-26)31-35-34-30(43-31)23-9-11-25(12-10-23)32(39)42-38-29-8-4-3-7-28(29)33-36-38/h3-4,7-16,27H,2,5-6,17-22H2,1H3.

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

benzotriazol-1-yl 4-[5-[4-[4-(5-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 598.73 g/mol, XLogP of 5.69, 12 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-methoxypentoxy)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 22492967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).