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

C9H13N3O3S — CID 116808513

IUPAC2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(N2CCCC2)no1
InChIInChI=1S/C9H13N3O3S/c13-8(14)6-16-5-7-10-9(11-15-7)12-3-1-2-4-12/h1-6H2,(H,13,14)
InChIKeyOHTWEJHCWDZYCC-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.99
Rot. Bonds5

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

2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid (PubChem CID 116808513) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
PubChem CID116808513
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(N2CCCC2)no1
InChIInChI=1S/C9H13N3O3S/c13-8(14)6-16-5-7-10-9(11-15-7)12-3-1-2-4-12/h1-6H2,(H,13,14)
InChIKeyOHTWEJHCWDZYCC-UHFFFAOYSA-N
XLogP0.99
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 116808522
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 116808839
4-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116808837
acetamide;[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151189
2-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570848
1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 116808754
[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 83618709
1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 116808912
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)acetonitrile
CID 106527584
1-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 116808785
1-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116808997
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570784

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid (CID 116808513) is 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc(N2CCCC2)no1.
What is the InChIKey of 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid?
The InChIKey is OHTWEJHCWDZYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-8(14)6-16-5-7-10-9(11-15-7)12-3-1-2-4-12/h1-6H2,(H,13,14).
What are the key properties of 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid?
2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 116808513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).