3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H16F2N4O2S — CID 102556994

IUPAC3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCn1ccnc1Sc1ccccc1NC(=O)C1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C20H16F2N4O2S/c1-26-9-8-23-20(26)29-18-5-3-2-4-15(18)24-19(27)17-11-16(25-28-17)13-10-12(21)6-7-14(13)22/h2-10,17H,11H2,1H3,(H,24,27)
InChIKeyHWFIRFPHYSHCJF-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.98
Rot. Bonds5

About 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 102556994) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID102556994
Molecular FormulaC20H16F2N4O2S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCn1ccnc1Sc1ccccc1NC(=O)C1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C20H16F2N4O2S/c1-26-9-8-23-20(26)29-18-5-3-2-4-15(18)24-19(27)17-11-16(25-28-17)13-10-12(21)6-7-14(13)22/h2-10,17H,11H2,1H3,(H,24,27)
InChIKeyHWFIRFPHYSHCJF-UHFFFAOYSA-N
XLogP3.98
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-3-(2,5-difluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95171621
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095752
N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide
CID 119759537
(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807177
(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride
CID 120790735
(5R)-3-(2,5-difluorophenyl)-N-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95623071
3-(2,5-difluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 56788132
(5S)-N-(2,4-difluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638409
N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]-5-methylpyrazine-2-carboxamide
CID 51102996
N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119759560
3-amino-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopentane-1-carboxamide
CID 119759543
N-(2,5-difluorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17026382

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 102556994) is 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cn1ccnc1Sc1ccccc1NC(=O)C1CC(c2cc(F)ccc2F)=NO1.
What is the InChIKey of 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is HWFIRFPHYSHCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c1-26-9-8-23-20(26)29-18-5-3-2-4-15(18)24-19(27)17-11-16(25-28-17)13-10-12(21)6-7-14(13)22/h2-10,17H,11H2,1H3,(H,24,27).
What are the key properties of 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 102556994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).