3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide

C21H21N7O2S2 — CID 24683362

About 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 24683362) has the molecular formula C21H21N7O2S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 24683362
• Molecular Formula: C21H21N7O2S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.12
• IUPAC Name: 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
• SMILES: C=CCn1c(Cc2csc(NC(=O)CCc3nnc(-c4ccc(C)cc4)o3)n2)n[nH]c1=S
• InChI: InChI=1S/C21H21N7O2S2/c1-3-10-28-16(24-27-21(28)31)11-15-12-32-20(22-15)23-17(29)8-9-18-25-26-19(30-18)14-6-4-13(2)5-7-14/h3-7,12H,1,8-11H2,2H3,(H,27,31)(H,22,23,29)
• InChIKey: JVLCLJBWKIZDAU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide (CID 24683362) is 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide is C=CCn1c(Cc2csc(NC(=O)CCc3nnc(-c4ccc(C)cc4)o3)n2)n[nH]c1=S.

What is the InChIKey of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is JVLCLJBWKIZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S2/c1-3-10-28-16(24-27-21(28)31)11-15-12-32-20(22-15)23-17(29)8-9-18-25-26-19(30-18)14-6-4-13(2)5-7-14/h3-7,12H,1,8-11H2,2H3,(H,27,31)(H,22,23,29).

What are the key properties of 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 467.58 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 24683362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).