ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate

C20H21FN4O3 — CID 60542241

IUPACethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(C)c2nc(-c3ccc(C)c(F)c3)no2)cc1
InChIInChI=1S/C20H21FN4O3/c1-4-27-20(26)23-16-9-7-15(8-10-16)22-13(3)19-24-18(25-28-19)14-6-5-12(2)17(21)11-14/h5-11,13,22H,4H2,1-3H3,(H,23,26)
InChIKeyCYPFUTJTSXCLLW-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.93
Rot. Bonds6

About ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate

ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate (PubChem CID 60542241) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate
PubChem CID60542241
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Nameethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC(C)c2nc(-c3ccc(C)c(F)c3)no2)cc1
InChIInChI=1S/C20H21FN4O3/c1-4-27-20(26)23-16-9-7-15(8-10-16)22-13(3)19-24-18(25-28-19)14-6-5-12(2)17(21)11-14/h5-11,13,22H,4H2,1-3H3,(H,23,26)
InChIKeyCYPFUTJTSXCLLW-UHFFFAOYSA-N
XLogP4.93
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]benzamide
CID 60583020
N-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-propylpyrazol-4-amine
CID 139004142
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 3-ethoxy-4-methoxybenzoate
CID 55537335
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-yloxyphenyl)propanamide
CID 55923884
[3-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]methanol
CID 110900364
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55960120
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106523497

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate (CID 60542241) is ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC(C)c2nc(-c3ccc(C)c(F)c3)no2)cc1.
What is the InChIKey of ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate?
The InChIKey is CYPFUTJTSXCLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-4-27-20(26)23-16-9-7-15(8-10-16)22-13(3)19-24-18(25-28-19)14-6-5-12(2)17(21)11-14/h5-11,13,22H,4H2,1-3H3,(H,23,26).
What are the key properties of ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate?
ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate has a molecular weight of 384.41 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]phenyl]carbamate is sourced from PubChem (CID 60542241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).