3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide

C19H25N7O3S — CID 78864147

About 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide

3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide (PubChem CID 78864147) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 78864147
• Molecular Formula: C19H25N7O3S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.17
• IUPAC Name: 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1cc(CN2CCN(Cn3nc(-c4ccco4)n(CCC(N)=O)c3=S)CC2)no1
• InChI: InChI=1S/C19H25N7O3S/c1-14-11-15(22-29-14)12-23-6-8-24(9-7-23)13-26-19(30)25(5-4-17(20)27)18(21-26)16-3-2-10-28-16/h2-3,10-11H,4-9,12-13H2,1H3,(H2,20,27)
• InChIKey: SXUUJTLMRKQFMU-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 111.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide (CID 78864147) is 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide is Cc1cc(CN2CCN(Cn3nc(-c4ccco4)n(CCC(N)=O)c3=S)CC2)no1.

What is the InChIKey of 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?

The InChIKey is SXUUJTLMRKQFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-14-11-15(22-29-14)12-23-6-8-24(9-7-23)13-26-19(30)25(5-4-17(20)27)18(21-26)16-3-2-10-28-16/h2-3,10-11H,4-9,12-13H2,1H3,(H2,20,27).

What are the key properties of 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide?

3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide has a molecular weight of 431.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(furan-2-yl)-1-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 78864147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).