N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide

C20H18F2N2O2S — CID 58319209

IUPACN-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
SMILESCSc1cccc(-c2nc(C(=O)N[C@H](C)c3cc(F)c(C)c(F)c3)co2)c1
InChIInChI=1S/C20H18F2N2O2S/c1-11-16(21)8-14(9-17(11)22)12(2)23-19(25)18-10-26-20(24-18)13-5-4-6-15(7-13)27-3/h4-10,12H,1-3H3,(H,23,25)/t12-/m1/s1
InChIKeyGKDOQUDDKFDNSD-GFCCVEGCSA-N
MW388.44 g/mol
LogP5.14
Rot. Bonds5

About N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide

N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 58319209) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID58319209
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC NameN-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
SMILESCSc1cccc(-c2nc(C(=O)N[C@H](C)c3cc(F)c(C)c(F)c3)co2)c1
InChIInChI=1S/C20H18F2N2O2S/c1-11-16(21)8-14(9-17(11)22)12(2)23-19(25)18-10-26-20(24-18)13-5-4-6-15(7-13)27-3/h4-10,12H,1-3H3,(H,23,25)/t12-/m1/s1
InChIKeyGKDOQUDDKFDNSD-GFCCVEGCSA-N
XLogP5.14
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide (CID 58319209) is N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide is CSc1cccc(-c2nc(C(=O)N[C@H](C)c3cc(F)c(C)c(F)c3)co2)c1.
What is the InChIKey of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is GKDOQUDDKFDNSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c1-11-16(21)8-14(9-17(11)22)12(2)23-19(25)18-10-26-20(24-18)13-5-4-6-15(7-13)27-3/h4-10,12H,1-3H3,(H,23,25)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 388.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-(3-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 58319209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).