N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C21H20N4O2S3 — CID 46366766

About N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46366766) has the molecular formula C21H20N4O2S3 and a molecular weight of 456.62 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 46366766
• Molecular Formula: C21H20N4O2S3
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.07
• IUPAC Name: N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: Cc1ccc(NC(=O)CCc2nc(CSc3nc(-c4cccs4)cs3)no2)c(C)c1
• InChI: InChI=1S/C21H20N4O2S3/c1-13-5-6-15(14(2)10-13)22-19(26)7-8-20-24-18(25-27-20)12-30-21-23-16(11-29-21)17-4-3-9-28-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,26)
• InChIKey: CRIWHHYLEYQXCX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 46366766) is N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(NC(=O)CCc2nc(CSc3nc(-c4cccs4)cs3)no2)c(C)c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is CRIWHHYLEYQXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S3/c1-13-5-6-15(14(2)10-13)22-19(26)7-8-20-24-18(25-27-20)12-30-21-23-16(11-29-21)17-4-3-9-28-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,26).

What are the key properties of N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?

N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 456.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-3-[3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46366766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).