2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid

C12H13N3O3S — CID 81223443

IUPAC2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(SCc1nc(-c2ccccn2)no1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-12(2,11(16)17)19-7-9-14-10(15-18-9)8-5-3-4-6-13-8/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyJXPWEGYCYMKHJN-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.23
Rot. Bonds5

About 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid

2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 81223443) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID81223443
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(SCc1nc(-c2ccccn2)no1)C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-12(2,11(16)17)19-7-9-14-10(15-18-9)8-5-3-4-6-13-8/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyJXPWEGYCYMKHJN-UHFFFAOYSA-N
XLogP2.23
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid with MolForge

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Related Compounds

2-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 64917118
1,1,1-trifluoro-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346832
methyl 2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474815
(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875727
4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine
CID 66235085
(3S)-3-methyl-3-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 97337273
5-butyl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 26772271
5-(phenoxymethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 880364
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345489
3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrazin-2-amine
CID 106678785
5-(3-methylbutyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 154530032
5-(3-phenylpropyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 752286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid (CID 81223443) is 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is CC(C)(SCc1nc(-c2ccccn2)no1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is JXPWEGYCYMKHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-12(2,11(16)17)19-7-9-14-10(15-18-9)8-5-3-4-6-13-8/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid?
2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 81223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).