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

C26H29N7O2S — CID 20655263

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

benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655263) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655263
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: CC1CCC(N2CCN(c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)CC2)CC1
• InChI: InChI=1S/C26H29N7O2S/c1-18-6-12-21(13-7-18)31-14-16-32(17-15-31)26-29-28-24(36-26)19-8-10-20(11-9-19)25(34)35-33-23-5-3-2-4-22(23)27-30-33/h2-5,8-11,18,21H,6-7,12-17H2,1H3
• InChIKey: GLVRHTDEAUUJIN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 89.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655263) is benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate.

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

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate is CC1CCC(N2CCN(c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)CC2)CC1.

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

The InChIKey is GLVRHTDEAUUJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-18-6-12-21(13-7-18)31-14-16-32(17-15-31)26-29-28-24(36-26)19-8-10-20(11-9-19)25(34)35-33-23-5-3-2-4-22(23)27-30-33/h2-5,8-11,18,21H,6-7,12-17H2,1H3.

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

benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 503.63 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 4-[5-[4-(4-methylcyclohexyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).