(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide

C16H19ClN4O3 — CID 9470716

IUPAC(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H19ClN4O3/c1-3-18-16(23)10(2)19-13(22)8-9-14-20-15(21-24-14)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)/t10-/m0/s1
InChIKeyPYQUJAYJLITYOT-JTQLQIEISA-N
MW350.81 g/mol
LogP1.96
Rot. Bonds7

About (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide

(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide (PubChem CID 9470716) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
PubChem CID9470716
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H19ClN4O3/c1-3-18-16(23)10(2)19-13(22)8-9-14-20-15(21-24-14)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)/t10-/m0/s1
InChIKeyPYQUJAYJLITYOT-JTQLQIEISA-N
XLogP1.96
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylpropanamide
CID 9227893
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94051750
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
CID 33247967
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(ethylamino)ethyl]propanamide
CID 119505234
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylamino)propyl]propanamide
CID 120828775
N-[1-(4-chlorophenyl)ethyl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 133244447
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(furan-2-yl)ethyl]propanamide
CID 9482323
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 133209753
methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
CID 87040359
N-[(4-chlorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31064361
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylpropanamide
CID 18110149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide (CID 9470716) is (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide is CCNC(=O)[C@H](C)NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide?
The InChIKey is PYQUJAYJLITYOT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-3-18-16(23)10(2)19-13(22)8-9-14-20-15(21-24-14)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide?
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide has a molecular weight of 350.81 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide is sourced from PubChem (CID 9470716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).