N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H20FN3O3 — CID 56572528

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)C2CC(c3cccc(F)c3)=NO2)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-27-18-9-7-17(8-10-18)25(12-4-11-23)21(26)20-14-19(24-28-20)15-5-3-6-16(22)13-15/h3,5-10,13,20H,2,4,12,14H2,1H3
InChIKeyFUGIPPVLNUPHJO-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.66
Rot. Bonds7

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 56572528) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID56572528
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)C2CC(c3cccc(F)c3)=NO2)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-27-18-9-7-17(8-10-18)25(12-4-11-23)21(26)20-14-19(24-28-20)15-5-3-6-16(22)13-15/h3,5-10,13,20H,2,4,12,14H2,1H3
InChIKeyFUGIPPVLNUPHJO-UHFFFAOYSA-N
XLogP3.66
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[cyclopropylmethyl-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]propanoate
CID 95345309
(5S)-3-(3-fluorophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94658216
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[(4-fluorophenyl)methoxy]benzamide
CID 56572846
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331
(5S)-3-(3-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52534801
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-fluorophenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071709
ethyl 3-[5-(3-fluorophenyl)-2-pyridinyl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 163398304
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-propylcyclopropanecarboxamide
CID 42815958
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94188814
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 56572555

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 56572528) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCOc1ccc(N(CCC#N)C(=O)C2CC(c3cccc(F)c3)=NO2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is FUGIPPVLNUPHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-2-27-18-9-7-17(8-10-18)25(12-4-11-23)21(26)20-14-19(24-28-20)15-5-3-6-16(22)13-15/h3,5-10,13,20H,2,4,12,14H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 56572528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).