4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide

C20H19Cl2N3O3S — CID 3382170

About 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide

4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3382170) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 3382170
• Molecular Formula: C20H19Cl2N3O3S
• Molecular Weight: 452.36 g/mol
• Exact Mass: 451.05
• IUPAC Name: 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: COc1ccc(Cc2nnc(NC(=O)CCCOc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C20H19Cl2N3O3S/c1-27-15-7-4-13(5-8-15)11-19-24-25-20(29-19)23-18(26)3-2-10-28-17-9-6-14(21)12-16(17)22/h4-9,12H,2-3,10-11H2,1H3,(H,23,25,26)
• InChIKey: PCLRRYSHFYRWFB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.36
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 3382170) is 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide is COc1ccc(Cc2nnc(NC(=O)CCCOc3ccc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is PCLRRYSHFYRWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-27-15-7-4-13(5-8-15)11-19-24-25-20(29-19)23-18(26)3-2-10-28-17-9-6-14(21)12-16(17)22/h4-9,12H,2-3,10-11H2,1H3,(H,23,25,26).

What are the key properties of 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide?

4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 452.36 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3382170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).