2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole

C20H16F2N4O2S — CID 56575147

About 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole

2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 56575147) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
• PubChem CID: 56575147
• Molecular Formula: C20H16F2N4O2S
• Molecular Weight: 414.44 g/mol
• Exact Mass: 414.10
• IUPAC Name: 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole
• SMILES: Cc1ccc(C)c(OCc2nnc(Sc3nc(C(F)F)nc4ccccc34)o2)c1
• InChI: InChI=1S/C20H16F2N4O2S/c1-11-7-8-12(2)15(9-11)27-10-16-25-26-20(28-16)29-19-13-5-3-4-6-14(13)23-18(24-19)17(21)22/h3-9,17H,10H2,1-2H3
• InChIKey: AYXJPICXAIJCER-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.44
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole (CID 56575147) is 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole is Cc1ccc(C)c(OCc2nnc(Sc3nc(C(F)F)nc4ccccc34)o2)c1.

What is the InChIKey of 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?

The InChIKey is AYXJPICXAIJCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c1-11-7-8-12(2)15(9-11)27-10-16-25-26-20(28-16)29-19-13-5-3-4-6-14(13)23-18(24-19)17(21)22/h3-9,17H,10H2,1-2H3.

What are the key properties of 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole?

2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 414.44 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(difluoromethyl)quinazolin-4-yl]sulfanyl-5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56575147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).