5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione

C21H20ClN5O2S — CID 17471745

About 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione

5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 17471745) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione
• PubChem CID: 17471745
• Molecular Formula: C21H20ClN5O2S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.10
• IUPAC Name: 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione
• SMILES: CC(C)N(Cc1nnc(-c2ccccc2)o1)Cn1nc(-c2ccc(Cl)cc2)oc1=S
• InChI: InChI=1S/C21H20ClN5O2S/c1-14(2)26(12-18-23-24-19(28-18)15-6-4-3-5-7-15)13-27-21(30)29-20(25-27)16-8-10-17(22)11-9-16/h3-11,14H,12-13H2,1-2H3
• InChIKey: NSNFPGAWUAGOHY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 73.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione?

The IUPAC name of 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione (CID 17471745) is 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione.

What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione?

The canonical SMILES for 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione is CC(C)N(Cc1nnc(-c2ccccc2)o1)Cn1nc(-c2ccc(Cl)cc2)oc1=S.

What is the InChIKey of 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione?

The InChIKey is NSNFPGAWUAGOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-14(2)26(12-18-23-24-19(28-18)15-6-4-3-5-7-15)13-27-21(30)29-20(25-27)16-8-10-17(22)11-9-16/h3-11,14H,12-13H2,1-2H3.

What are the key properties of 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione?

5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 441.94 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl-propan-2-ylamino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 17471745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).