[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

C18H23N3O5 — CID 55554287

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(CCc1nc(-c2ccco2)no1)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C18H23N3O5/c22-16(21-10-4-2-1-3-5-11-21)13-25-17(23)9-8-15-19-18(20-26-15)14-7-6-12-24-14/h6-7,12H,1-5,8-11,13H2
InChIKeyKXPYTXNZJBBRRS-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.60
Rot. Bonds6

About [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate

[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55554287) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55554287
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESO=C(CCc1nc(-c2ccco2)no1)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C18H23N3O5/c22-16(21-10-4-2-1-3-5-11-21)13-25-17(23)9-8-15-19-18(20-26-15)14-7-6-12-24-14/h6-7,12H,1-5,8-11,13H2
InChIKeyKXPYTXNZJBBRRS-UHFFFAOYSA-N
XLogP2.60
TPSA98.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 32535444
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118931
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119645557
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553285
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95573579
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815986
(2,4-dichlorophenyl)methyl 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55552958
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 36747424
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553176
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 138996722
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 36755784

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55554287) is [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is O=C(CCc1nc(-c2ccco2)no1)OCC(=O)N1CCCCCCC1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is KXPYTXNZJBBRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-16(21-10-4-2-1-3-5-11-21)13-25-17(23)9-8-15-19-18(20-26-15)14-7-6-12-24-14/h6-7,12H,1-5,8-11,13H2.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate?
[2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 361.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55554287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).