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

C33H27ClN6O3S — CID 20655252

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

benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655252) has the molecular formula C33H27ClN6O3S and a molecular weight of 623.14 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• PubChem CID: 20655252
• Molecular Formula: C33H27ClN6O3S
• Molecular Weight: 623.14 g/mol
• Exact Mass: 622.16
• IUPAC Name: benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
• SMILES: COC1(c2ccc(Cl)cc2)CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1
• InChI: InChI=1S/C33H27ClN6O3S/c1-42-33(25-12-14-26(34)15-13-25)18-20-39(21-19-33)27-16-10-23(11-17-27)31-37-36-30(44-31)22-6-8-24(9-7-22)32(41)43-40-29-5-3-2-4-28(29)35-38-40/h2-17H,18-21H2,1H3
• InChIKey: HONFUESCEYMYEL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 95.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.14
LogP ≤ 5	6.68
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-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655252) is benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

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

The canonical SMILES for benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COC1(c2ccc(Cl)cc2)CCN(c2ccc(-c3nnc(-c4ccc(C(=O)On5nnc6ccccc65)cc4)s3)cc2)CC1.

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

The InChIKey is HONFUESCEYMYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN6O3S/c1-42-33(25-12-14-26(34)15-13-25)18-20-39(21-19-33)27-16-10-23(11-17-27)31-37-36-30(44-31)22-6-8-24(9-7-22)32(41)43-40-29-5-3-2-4-28(29)35-38-40/h2-17H,18-21H2,1H3.

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

benzotriazol-1-yl 4-[5-[4-[4-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 623.14 g/mol, XLogP of 6.68, 7 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-(4-chlorophenyl)-4-methoxypiperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).