3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide

C20H20ClN3O2S — CID 43974366

About 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide

3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 43974366) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
• PubChem CID: 43974366
• Molecular Formula: C20H20ClN3O2S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.10
• IUPAC Name: 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
• SMILES: Cc1ccc(Cc2nnc(NC(=O)CCSc3ccc(Cl)cc3)o2)cc1C
• InChI: InChI=1S/C20H20ClN3O2S/c1-13-3-4-15(11-14(13)2)12-19-23-24-20(26-19)22-18(25)9-10-27-17-7-5-16(21)6-8-17/h3-8,11H,9-10,12H2,1-2H3,(H,22,24,25)
• InChIKey: LZCFZZWGGXBZDF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (CID 43974366) is 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is Cc1ccc(Cc2nnc(NC(=O)CCSc3ccc(Cl)cc3)o2)cc1C.

What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

The InChIKey is LZCFZZWGGXBZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-13-3-4-15(11-14(13)2)12-19-23-24-20(26-19)22-18(25)9-10-27-17-7-5-16(21)6-8-17/h3-8,11H,9-10,12H2,1-2H3,(H,22,24,25).

What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?

3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 401.92 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 43974366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).