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

C22H28N6O2S — CID 56548991

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

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 56548991) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 56548991
• Molecular Formula: C22H28N6O2S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.20
• IUPAC Name: N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2(c3noc(C)n3)CCCCCC2)cc1
• InChI: InChI=1S/C22H28N6O2S/c1-15-7-9-17(10-8-15)19-25-26-21(31)28(19)14-11-18(29)24-22(12-5-3-4-6-13-22)20-23-16(2)30-27-20/h7-10H,3-6,11-14H2,1-2H3,(H,24,29)(H,26,31)
• InChIKey: SDQJTASTOWIQOJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 56548991) is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC2(c3noc(C)n3)CCCCCC2)cc1.

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

The InChIKey is SDQJTASTOWIQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15-7-9-17(10-8-15)19-25-26-21(31)28(19)14-11-18(29)24-22(12-5-3-4-6-13-22)20-23-16(2)30-27-20/h7-10H,3-6,11-14H2,1-2H3,(H,24,29)(H,26,31).

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

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 440.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 56548991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).