(2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide

C17H20ClN3O3 — CID 95233554

IUPAC(2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
SMILESC=CCCO[C@@H](C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H20ClN3O3/c1-3-4-11-23-12(2)17(22)19-10-9-15-20-16(21-24-15)13-5-7-14(18)8-6-13/h3,5-8,12H,1,4,9-11H2,2H3,(H,19,22)/t12-/m0/s1
InChIKeyNCGHKLGHYCRKHP-LBPRGKRZSA-N
MW349.82 g/mol
LogP3.03
Rot. Bonds9

About (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide

(2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide (PubChem CID 95233554) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
PubChem CID95233554
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name(2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
SMILESC=CCCO[C@@H](C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H20ClN3O3/c1-3-4-11-23-12(2)17(22)19-10-9-15-20-16(21-24-15)13-5-7-14(18)8-6-13/h3,5-8,12H,1,4,9-11H2,2H3,(H,19,22)/t12-/m0/s1
InChIKeyNCGHKLGHYCRKHP-LBPRGKRZSA-N
XLogP3.03
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methoxypropanamide
CID 120989493
(2S)-2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentanamide
CID 119782360
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
(2R)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylpropanamide
CID 9227893
(2S,3S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-3-methylpentanoic acid
CID 122100215
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
1-(4-chlorophenyl)-3-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110324234
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86936083
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxypropyl)butanamide
CID 78866247
N-(3-aminobutyl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119495720
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide (CID 95233554) is (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide is C=CCCO[C@@H](C)C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
The InChIKey is NCGHKLGHYCRKHP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-4-11-23-12(2)17(22)19-10-9-15-20-16(21-24-15)13-5-7-14(18)8-6-13/h3,5-8,12H,1,4,9-11H2,2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide?
(2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide has a molecular weight of 349.82 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide is sourced from PubChem (CID 95233554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).