2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

C9H15N3O3S — CID 104570848

IUPAC2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCN(C)CCc1noc(CSCC(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-12(2)4-3-7-10-8(15-11-7)5-16-6-9(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyJHLIOJULZSAGIH-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.49
Rot. Bonds7

About 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid

2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 104570848) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID104570848
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCN(C)CCc1noc(CSCC(=O)O)n1
InChIInChI=1S/C9H15N3O3S/c1-12(2)4-3-7-10-8(15-11-7)5-16-6-9(13)14/h3-6H2,1-2H3,(H,13,14)
InChIKeyJHLIOJULZSAGIH-UHFFFAOYSA-N
XLogP0.49
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115345512
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106526291
2-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 103146461
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 113427915
2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
CID 116808513
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
2-[[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 116632871
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylamino]acetamide
CID 107436554
2-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570818
3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 115347282
2-[[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570751
2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 136984587

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 104570848) is 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is CN(C)CCc1noc(CSCC(=O)O)n1.
What is the InChIKey of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is JHLIOJULZSAGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-12(2)4-3-7-10-8(15-11-7)5-16-6-9(13)14/h3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 245.30 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 104570848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).