benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

C40H49N7O4S — CID 22492986

About benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 22492986) has the molecular formula C40H49N7O4S and a molecular weight of 723.94 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 22492986
• Molecular Formula: C40H49N7O4S
• Molecular Weight: 723.94 g/mol
• Exact Mass: 723.36
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: COCCCCCCCCOC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1
• InChI: InChI=1S/C40H49N7O4S/c1-49-28-8-4-2-3-5-9-29-50-35-22-20-34(21-23-35)46-26-24-45(25-27-46)33-18-16-31(17-19-33)39-43-42-38(52-39)30-12-14-32(15-13-30)40(48)51-47-37-11-7-6-10-36(37)41-44-47/h6-7,10-19,34-35H,2-5,8-9,20-29H2,1H3
• InChIKey: WDLIBCHFGVONSQ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 107.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.94
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 22492986) is benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCCCCCCOC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cc3)CC2)CC1.

What is the InChIKey of benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The InChIKey is WDLIBCHFGVONSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O4S/c1-49-28-8-4-2-3-5-9-29-50-35-22-20-34(21-23-35)46-26-24-45(25-27-46)33-18-16-31(17-19-33)39-43-42-38(52-39)30-12-14-32(15-13-30)40(48)51-47-37-11-7-6-10-36(37)41-44-47/h6-7,10-19,34-35H,2-5,8-9,20-29H2,1H3.

What are the key properties of benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 723.94 g/mol, XLogP of 7.32, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 4-[5-[4-[4-[4-(8-methoxyoctoxy)cyclohexyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 22492986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).