benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate

C28H33N5O4S — CID 20655269

About benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate

benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 20655269) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 20655269
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate
• SMILES: COCCCCCCOc1ccc(-c2nnc(C3CCC(C(=O)On4nnc5ccccc54)CC3)s2)cc1
• InChI: InChI=1S/C28H33N5O4S/c1-35-18-6-2-3-7-19-36-23-16-14-21(15-17-23)27-31-30-26(38-27)20-10-12-22(13-11-20)28(34)37-33-25-9-5-4-8-24(25)29-32-33/h4-5,8-9,14-17,20,22H,2-3,6-7,10-13,18-19H2,1H3
• InChIKey: MMXOLFWKPAZQSA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 101.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate (CID 20655269) is benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is COCCCCCCOc1ccc(-c2nnc(C3CCC(C(=O)On4nnc5ccccc54)CC3)s2)cc1.

What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?

The InChIKey is MMXOLFWKPAZQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-35-18-6-2-3-7-19-36-23-16-14-21(15-17-23)27-31-30-26(38-27)20-10-12-22(13-11-20)28(34)37-33-25-9-5-4-8-24(25)29-32-33/h4-5,8-9,14-17,20,22H,2-3,6-7,10-13,18-19H2,1H3.

What are the key properties of benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate?

benzotriazol-1-yl 4-[5-[4-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 535.67 g/mol, XLogP of 5.46, 12 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-(6-methoxyhexoxy)phenyl]-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20655269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).