benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

C33H37N7O3S — CID 87947409

About benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 87947409) has the molecular formula C33H37N7O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 87947409
• Molecular Formula: C33H37N7O3S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.27
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: COCCCCCCCN1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1
• InChI: InChI=1S/C33H37N7O3S/c1-42-24-8-4-2-3-7-19-38-20-22-39(23-21-38)28-17-15-26(16-18-28)32-36-35-31(44-32)25-11-13-27(14-12-25)33(41)43-40-30-10-6-5-9-29(30)34-37-40/h5-6,9-18H,2-4,7-8,19-24H2,1H3
• InChIKey: KBFHDORAEIUNCX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 98.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	5.60
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-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 87947409) is benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCCCCCN1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1.

What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The InChIKey is KBFHDORAEIUNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3S/c1-42-24-8-4-2-3-7-19-38-20-22-39(23-21-38)28-17-15-26(16-18-28)32-36-35-31(44-32)25-11-13-27(14-12-25)33(41)43-40-30-10-6-5-9-29(30)34-37-40/h5-6,9-18H,2-4,7-8,19-24H2,1H3.

What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 611.77 g/mol, XLogP of 5.60, 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-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 87947409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).