N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C20H18FN7O2S — CID 50812019

About N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50812019) has the molecular formula C20H18FN7O2S and a molecular weight of 439.48 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 50812019
• Molecular Formula: C20H18FN7O2S
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.12
• IUPAC Name: N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: Cc1ccc(F)cc1NC(=O)CCc1nc(CSc2n[nH]c(-c3cccnc3)n2)no1
• InChI: InChI=1S/C20H18FN7O2S/c1-12-4-5-14(21)9-15(12)23-17(29)6-7-18-24-16(28-30-18)11-31-20-25-19(26-27-20)13-3-2-8-22-10-13/h2-5,8-10H,6-7,11H2,1H3,(H,23,29)(H,25,26,27)
• InChIKey: UONWDYMHRIPSRI-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 122.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50812019) is N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

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

The canonical SMILES for N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(F)cc1NC(=O)CCc1nc(CSc2n[nH]c(-c3cccnc3)n2)no1.

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

The InChIKey is UONWDYMHRIPSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2S/c1-12-4-5-14(21)9-15(12)23-17(29)6-7-18-24-16(28-30-18)11-31-20-25-19(26-27-20)13-3-2-8-22-10-13/h2-5,8-10H,6-7,11H2,1H3,(H,23,29)(H,25,26,27).

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

N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 439.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50812019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).