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

C21H16F2N4O2S2 — CID 50809828

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

N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50809828) has the molecular formula C21H16F2N4O2S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 50809828
• Molecular Formula: C21H16F2N4O2S2
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.07
• IUPAC Name: N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: O=C(CCc1nc(CSc2nc(-c3ccccc3)cs2)no1)Nc1ccc(F)cc1F
• InChI: InChI=1S/C21H16F2N4O2S2/c22-14-6-7-16(15(23)10-14)24-19(28)8-9-20-26-18(27-29-20)12-31-21-25-17(11-30-21)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,24,28)
• InChIKey: LZIOEUNCFMRROD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50809828) is N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

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

The canonical SMILES for N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(CSc2nc(-c3ccccc3)cs2)no1)Nc1ccc(F)cc1F.

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

The InChIKey is LZIOEUNCFMRROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S2/c22-14-6-7-16(15(23)10-14)24-19(28)8-9-20-26-18(27-29-20)12-31-21-25-17(11-30-21)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,24,28).

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

N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 458.52 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50809828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).