2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid

C16H13N3O3S — CID 97032554

IUPAC2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc(-c2noc(-c3cccnc3SCC(=O)O)n2)cc1
InChIInChI=1S/C16H13N3O3S/c1-10-4-6-11(7-5-10)14-18-15(22-19-14)12-3-2-8-17-16(12)23-9-13(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyWNGYUAXAZCBAFY-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.28
Rot. Bonds5

About 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid

2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 97032554) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid
PubChem CID97032554
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid
SMILESCc1ccc(-c2noc(-c3cccnc3SCC(=O)O)n2)cc1
InChIInChI=1S/C16H13N3O3S/c1-10-4-6-11(7-5-10)14-18-15(22-19-14)12-3-2-8-17-16(12)23-9-13(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyWNGYUAXAZCBAFY-UHFFFAOYSA-N
XLogP3.28
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-difluorophenyl)-2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetamide
CID 50847443
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 21403822
2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]sulfanyl]acetamide
CID 53160903
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetamide
CID 53156209
3-(4-methylphenyl)-5-(2-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 46265181
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate
CID 8003334
[1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 53365332
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-phenylethyl)pyridin-2-amine
CID 23613832
N-ethyl-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]sulfanyl]acetamide
CID 53160899
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)sulfanyl]acetic acid
CID 62955994
N-[(2S)-butan-2-yl]-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 95092882

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid (CID 97032554) is 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid is Cc1ccc(-c2noc(-c3cccnc3SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is WNGYUAXAZCBAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-10-4-6-11(7-5-10)14-18-15(22-19-14)12-3-2-8-17-16(12)23-9-13(20)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 327.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 97032554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).