methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate

C18H23N3O5S — CID 51065027

IUPACmethyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C18H23N3O5S/c1-24-13-6-4-12(5-7-13)17-20-16(26-21-17)9-8-15(22)19-14(10-11-27-3)18(23)25-2/h4-7,14H,8-11H2,1-3H3,(H,19,22)
InChIKeyOPICIGWPQMBTNP-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.09
Rot. Bonds10

About methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate

methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate (PubChem CID 51065027) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate
PubChem CID51065027
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCc1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C18H23N3O5S/c1-24-13-6-4-12(5-7-13)17-20-16(26-21-17)9-8-15(22)19-14(10-11-27-3)18(23)25-2/h4-7,14H,8-11H2,1-3H3,(H,19,22)
InChIKeyOPICIGWPQMBTNP-UHFFFAOYSA-N
XLogP2.09
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylhexan-2-yl)propanamide
CID 18134897
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 119368338
N-[(1R)-1-cyclopropylethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42101944
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42886980
N-(2-amino-1-cyclohexylethyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119591604
N-(1-amino-2,3-dimethylbutan-2-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119608419
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 24688394
N-(2-amino-1-cyclohexylethyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119591603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate (CID 51065027) is methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CCc1nc(-c2ccc(OC)cc2)no1.
What is the InChIKey of methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate?
The InChIKey is OPICIGWPQMBTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-24-13-6-4-12(5-7-13)17-20-16(26-21-17)9-8-15(22)19-14(10-11-27-3)18(23)25-2/h4-7,14H,8-11H2,1-3H3,(H,19,22).
What are the key properties of methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate?
methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate has a molecular weight of 393.47 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51065027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).