ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

C11H20ClN3O3S — CID 118741605

IUPACethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc(C(N)CC(C)C)o1.Cl
InChIInChI=1S/C11H19N3O3S.ClH/c1-4-16-9(15)6-18-11-14-13-10(17-11)8(12)5-7(2)3;/h7-8H,4-6,12H2,1-3H3;1H
InChIKeyFCKXPMPYNFFENJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.19
Rot. Bonds7

About ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride

ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (PubChem CID 118741605) has the molecular formula C11H20ClN3O3S and a molecular weight of 309.82 g/mol. Its IUPAC name is ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
PubChem CID118741605
Molecular FormulaC11H20ClN3O3S
Molecular Weight309.82 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride
SMILESCCOC(=O)CSc1nnc(C(N)CC(C)C)o1.Cl
InChIInChI=1S/C11H19N3O3S.ClH/c1-4-16-9(15)6-18-11-14-13-10(17-11)8(12)5-7(2)3;/h7-8H,4-6,12H2,1-3H3;1H
InChIKeyFCKXPMPYNFFENJ-UHFFFAOYSA-N
XLogP2.19
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride (CID 118741605) is ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is CCOC(=O)CSc1nnc(C(N)CC(C)C)o1.Cl.
What is the InChIKey of ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
The InChIKey is FCKXPMPYNFFENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S.ClH/c1-4-16-9(15)6-18-11-14-13-10(17-11)8(12)5-7(2)3;/h7-8H,4-6,12H2,1-3H3;1H.
What are the key properties of ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride?
ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride has a molecular weight of 309.82 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate;hydrochloride is sourced from PubChem (CID 118741605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).