N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide

C22H24FN3O3S — CID 134591173

IUPACN-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide
SMILESCSC(CC1CC(c2ccc(-c3ccc(C(C)(C)N=O)cc3)c(F)c2)=NO1)NC=O
InChIInChI=1S/C22H24FN3O3S/c1-22(2,26-28)16-7-4-14(5-8-16)18-9-6-15(10-19(18)23)20-11-17(29-25-20)12-21(30-3)24-13-27/h4-10,13,17,21H,11-12H2,1-3H3,(H,24,27)
InChIKeyMHOJURLFIORRJW-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.81
Rot. Bonds9

About N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide

N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide (PubChem CID 134591173) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide.

Molecular Properties

Compound NameN-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide
PubChem CID134591173
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide
SMILESCSC(CC1CC(c2ccc(-c3ccc(C(C)(C)N=O)cc3)c(F)c2)=NO1)NC=O
InChIInChI=1S/C22H24FN3O3S/c1-22(2,26-28)16-7-4-14(5-8-16)18-9-6-15(10-19(18)23)20-11-17(29-25-20)12-21(30-3)24-13-27/h4-10,13,17,21H,11-12H2,1-3H3,(H,24,27)
InChIKeyMHOJURLFIORRJW-UHFFFAOYSA-N
XLogP4.81
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
CID 144951918
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
3-[3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123295195
(Z)-2-[amino-[[3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfanylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]ethenamine
CID 155466655
(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129274703
[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22022982
3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 144951979
[(5R)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 155466595
[(5R)-3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 124581701
3-[3-fluoro-4-[2-fluoro-4-[5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-[(4-methyltriazol-1-yl)methyl]-4,5-dihydro-1,2-oxazole
CID 59749498
N-[[3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,3,6-tetrahydropyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 70343309
3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123841127

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide?
The IUPAC name of N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide (CID 134591173) is N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide.
What is the SMILES notation for N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide?
The canonical SMILES for N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide is CSC(CC1CC(c2ccc(-c3ccc(C(C)(C)N=O)cc3)c(F)c2)=NO1)NC=O.
What is the InChIKey of N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide?
The InChIKey is MHOJURLFIORRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-22(2,26-28)16-7-4-14(5-8-16)18-9-6-15(10-19(18)23)20-11-17(29-25-20)12-21(30-3)24-13-27/h4-10,13,17,21H,11-12H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide?
N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide has a molecular weight of 429.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-fluoro-4-[4-(2-nitrosopropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-1-methylsulfanylethyl]formamide is sourced from PubChem (CID 134591173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).