benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate

C34H31N7O2S — CID 87947625

About benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate

benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate (PubChem CID 87947625) has the molecular formula C34H31N7O2S and a molecular weight of 601.74 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
• PubChem CID: 87947625
• Molecular Formula: C34H31N7O2S
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.23
• IUPAC Name: benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate
• SMILES: O=C(On1nnc2ccccc21)c1ccc(-c2cn3nc(-c4ccc(C5=CCN(C6CCCCC6)CC5)cc4)sc3n2)cc1
• InChI: InChI=1S/C34H31N7O2S/c42-33(43-41-31-9-5-4-8-29(31)36-38-41)27-16-12-25(13-17-27)30-22-40-34(35-30)44-32(37-40)26-14-10-23(11-15-26)24-18-20-39(21-19-24)28-6-2-1-3-7-28/h4-5,8-18,22,28H,1-3,6-7,19-21H2
• InChIKey: IAPVVEUXZWMVOY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 90.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	6.56
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-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?

The IUPAC name of benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate (CID 87947625) is benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate.

What is the SMILES notation for benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?

The canonical SMILES for benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2cn3nc(-c4ccc(C5=CCN(C6CCCCC6)CC5)cc4)sc3n2)cc1.

What is the InChIKey of benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?

The InChIKey is IAPVVEUXZWMVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O2S/c42-33(43-41-31-9-5-4-8-29(31)36-38-41)27-16-12-25(13-17-27)30-22-40-34(35-30)44-32(37-40)26-14-10-23(11-15-26)24-18-20-39(21-19-24)28-6-2-1-3-7-28/h4-5,8-18,22,28H,1-3,6-7,19-21H2.

What are the key properties of benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate?

benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate has a molecular weight of 601.74 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 4-[2-[4-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoate is sourced from PubChem (CID 87947625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).