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

C13H19N3O4S — CID 25219316

IUPAC3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1noc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C13H19N3O4S/c17-11(18)5-8-21-9-10-14-12(20-15-10)13(19)16-6-3-1-2-4-7-16/h1-9H2,(H,17,18)
InChIKeyZVENYAWZTQDURZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.79
Rot. Bonds6

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

3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 25219316) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID25219316
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1noc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C13H19N3O4S/c17-11(18)5-8-21-9-10-14-12(20-15-10)13(19)16-6-3-1-2-4-7-16/h1-9H2,(H,17,18)
InChIKeyZVENYAWZTQDURZ-UHFFFAOYSA-N
XLogP1.79
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 25219315
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 43352518
azepan-1-yl-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]methanone
CID 22579327
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 155944479
3-[[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
CID 53060346
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532
ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
CID 65129690
1-[3-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 130621937
[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 25219213
2-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
CID 116808513
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65130840
piperidin-1-yl-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 53031173

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (CID 25219316) is 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1noc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is ZVENYAWZTQDURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c17-11(18)5-8-21-9-10-14-12(20-15-10)13(19)16-6-3-1-2-4-7-16/h1-9H2,(H,17,18).
What are the key properties of 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 25219316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).