(E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C18H21N3O3 — CID 86265827

IUPAC(E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCC(Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C18H21N3O3/c22-17(8-7-15-4-2-10-23-15)21-9-1-3-13(12-21)11-16-19-18(20-24-16)14-5-6-14/h2,4,7-8,10,13-14H,1,3,5-6,9,11-12H2/b8-7+
InChIKeyVQGUVFYYIGWFNL-BQYQJAHWSA-N
MW327.38 g/mol
LogP3.03
Rot. Bonds5

About (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 86265827) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID86265827
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCC(Cc2nc(C3CC3)no2)C1
InChIInChI=1S/C18H21N3O3/c22-17(8-7-15-4-2-10-23-15)21-9-1-3-13(12-21)11-16-19-18(20-24-16)14-5-6-14/h2,4,7-8,10,13-14H,1,3,5-6,9,11-12H2/b8-7+
InChIKeyVQGUVFYYIGWFNL-BQYQJAHWSA-N
XLogP3.03
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 90641474
(E)-3-(furan-2-yl)-1-[(3R)-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 124891869
tert-butyl 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90641592
1-[(3R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99992695
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90641503
(5-bromofuran-2-yl)-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90641539
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-thiophen-2-ylpiperidine-1-carboxamide
CID 86265895
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90641504
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 86265900
(5-chlorothiophen-2-yl)-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 86265873
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(naphthalen-1-ylmethyl)piperidine-1-carboxamide
CID 90641714

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 86265827) is (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CCCC(Cc2nc(C3CC3)no2)C1.
What is the InChIKey of (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is VQGUVFYYIGWFNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(8-7-15-4-2-10-23-15)21-9-1-3-13(12-21)11-16-19-18(20-24-16)14-5-6-14/h2,4,7-8,10,13-14H,1,3,5-6,9,11-12H2/b8-7+.
What are the key properties of (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 86265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).