(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride

C13H16Cl2N4O2 — CID 119344413

IUPAC(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride
SMILESCC(NC(=O)[C@H](C)N)c1noc(-c2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C13H15ClN4O2.ClH/c1-7(15)12(19)16-8(2)11-17-13(20-18-11)9-3-5-10(14)6-4-9;/h3-8H,15H2,1-2H3,(H,16,19);1H/t7-,8?;/m0./s1
InChIKeyXXBSJVSMEBAWKE-JPPWUZRISA-N
MW331.20 g/mol
LogP2.34
Rot. Bonds4

About (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride

(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride (PubChem CID 119344413) has the molecular formula C13H16Cl2N4O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride
PubChem CID119344413
Molecular FormulaC13H16Cl2N4O2
Molecular Weight331.20 g/mol
Exact Mass330.07
IUPAC Name(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride
SMILESCC(NC(=O)[C@H](C)N)c1noc(-c2ccc(Cl)cc2)n1.Cl
InChIInChI=1S/C13H15ClN4O2.ClH/c1-7(15)12(19)16-8(2)11-17-13(20-18-11)9-3-5-10(14)6-4-9;/h3-8H,15H2,1-2H3,(H,16,19);1H/t7-,8?;/m0./s1
InChIKeyXXBSJVSMEBAWKE-JPPWUZRISA-N
XLogP2.34
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride (CID 119344413) is (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride is CC(NC(=O)[C@H](C)N)c1noc(-c2ccc(Cl)cc2)n1.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride?
The InChIKey is XXBSJVSMEBAWKE-JPPWUZRISA-N. The full InChI is InChI=1S/C13H15ClN4O2.ClH/c1-7(15)12(19)16-8(2)11-17-13(20-18-11)9-3-5-10(14)6-4-9;/h3-8H,15H2,1-2H3,(H,16,19);1H/t7-,8?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride?
(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride has a molecular weight of 331.20 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119344413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).