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

C20H20ClN3O3S — CID 3394597

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

2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 3394597) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
• PubChem CID: 3394597
• Molecular Formula: C20H20ClN3O3S
• Molecular Weight: 417.92 g/mol
• Exact Mass: 417.09
• IUPAC Name: 2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(Cc2nnc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C20H20ClN3O3S/c1-20(2,27-16-10-6-14(21)7-11-16)18(25)22-19-24-23-17(28-19)12-13-4-8-15(26-3)9-5-13/h4-11H,12H2,1-3H3,(H,22,24,25)
• InChIKey: VZHKXTMFDZHAPQ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 3394597) is 2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is COc1ccc(Cc2nnc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)s2)cc1.

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

The InChIKey is VZHKXTMFDZHAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-20(2,27-16-10-6-14(21)7-11-16)18(25)22-19-24-23-17(28-19)12-13-4-8-15(26-3)9-5-13/h4-11H,12H2,1-3H3,(H,22,24,25).

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

2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 417.92 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 3394597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).