N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide

C20H19Cl2N3O2S2 — CID 3327773

About N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide (PubChem CID 3327773) has the molecular formula C20H19Cl2N3O2S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
• PubChem CID: 3327773
• Molecular Formula: C20H19Cl2N3O2S2
• Molecular Weight: 468.43 g/mol
• Exact Mass: 467.03
• IUPAC Name: N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
• SMILES: Cc1cc(C)cc(OC(C)C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)c1
• InChI: InChI=1S/C20H19Cl2N3O2S2/c1-11-6-12(2)8-16(7-11)27-13(3)18(26)23-19-24-25-20(29-19)28-10-14-4-5-15(21)9-17(14)22/h4-9,13H,10H2,1-3H3,(H,23,24,26)
• InChIKey: LSNYNBMOHSXPIF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?

The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide (CID 3327773) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide.

What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?

The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide is Cc1cc(C)cc(OC(C)C(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)c1.

What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?

The InChIKey is LSNYNBMOHSXPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S2/c1-11-6-12(2)8-16(7-11)27-13(3)18(26)23-19-24-25-20(29-19)28-10-14-4-5-15(21)9-17(14)22/h4-9,13H,10H2,1-3H3,(H,23,24,26).

What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide?

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide has a molecular weight of 468.43 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 3327773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).