2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid

C18H20N4O5 — CID 135416391

IUPAC2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid
SMILESCC(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIInChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
InChIKeyKSENNMCETJAXHC-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.36
Rot. Bonds6

About 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid

2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 135416391) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid
PubChem CID135416391
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid
SMILESCC(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIInChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
InChIKeyKSENNMCETJAXHC-UHFFFAOYSA-N
XLogP2.36
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid (CID 135416391) is 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid is CC(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1.
What is the InChIKey of 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is KSENNMCETJAXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid?
2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 135416391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).