(2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate

C19H20N2O3S — CID 55413612

IUPAC(2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCCC(C)c1ccccc1OC(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C19H20N2O3S/c1-3-13(2)14-7-4-5-8-15(14)23-18(22)11-10-17-20-19(21-24-17)16-9-6-12-25-16/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyFDGOULCQUQMHAE-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.85
Rot. Bonds7

About (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate

(2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 55413612) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID55413612
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCCC(C)c1ccccc1OC(=O)CCc1nc(-c2cccs2)no1
InChIInChI=1S/C19H20N2O3S/c1-3-13(2)14-7-4-5-8-15(14)23-18(22)11-10-17-20-19(21-24-17)16-9-6-12-25-16/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyFDGOULCQUQMHAE-UHFFFAOYSA-N
XLogP4.85
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134054629
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31660053
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
2-[propan-2-yl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119198537
N-methyl-N-(2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134058828
N-methoxy-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 134012548
N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24503205
N-(3-aminobutyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 119495002
(2S,3S)-3-methyl-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]pentanoic acid
CID 119193820
2-methyl-N-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanamide
CID 36557890
naphthalen-2-yl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 38887988

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 55413612) is (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate is CCC(C)c1ccccc1OC(=O)CCc1nc(-c2cccs2)no1.
What is the InChIKey of (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is FDGOULCQUQMHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-13(2)14-7-4-5-8-15(14)23-18(22)11-10-17-20-19(21-24-17)16-9-6-12-25-16/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
(2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 356.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 55413612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).