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

C11H19N3O3S — CID 4972563

IUPACethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C(N)CC(C)C)o1
InChIInChI=1S/C11H19N3O3S/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
InChIKeyDCECUPFOLQLCMT-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.77
Rot. Bonds7

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

ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 4972563) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID4972563
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Nameethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C(N)CC(C)C)o1
InChIInChI=1S/C11H19N3O3S/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
InChIKeyDCECUPFOLQLCMT-UHFFFAOYSA-N
XLogP1.77
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.77
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?
The IUPAC name of ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 4972563) is ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(C(N)CC(C)C)o1.
What is the InChIKey of ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DCECUPFOLQLCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/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.
What are the key properties of ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 273.36 g/mol, XLogP of 1.77, 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 is sourced from PubChem (CID 4972563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).