ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate

C12H21N3O3S — CID 63035411

IUPACethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nnc(C)o1)C(=O)OCC
InChIInChI=1S/C12H21N3O3S/c1-4-7-13-10(11(16)17-5-2)6-8-19-12-15-14-9(3)18-12/h10,13H,4-8H2,1-3H3
InChIKeyBEEGNMGSETUDOD-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.79
Rot. Bonds9

About ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate

ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate (PubChem CID 63035411) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
PubChem CID63035411
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Nameethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nnc(C)o1)C(=O)OCC
InChIInChI=1S/C12H21N3O3S/c1-4-7-13-10(11(16)17-5-2)6-8-19-12-15-14-9(3)18-12/h10,13H,4-8H2,1-3H3
InChIKeyBEEGNMGSETUDOD-UHFFFAOYSA-N
XLogP1.79
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate?
The IUPAC name of ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate (CID 63035411) is ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate.
What is the SMILES notation for ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate?
The canonical SMILES for ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate is CCCNC(CCSc1nnc(C)o1)C(=O)OCC.
What is the InChIKey of ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate?
The InChIKey is BEEGNMGSETUDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-4-7-13-10(11(16)17-5-2)6-8-19-12-15-14-9(3)18-12/h10,13H,4-8H2,1-3H3.
What are the key properties of ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate?
ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate has a molecular weight of 287.38 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate is sourced from PubChem (CID 63035411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).