(E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C20H25N3O2 — CID 51984717

IUPAC(E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC[C@@H](C)c1noc([C@H]2CCCN(C(=O)/C=C/c3ccccc3)C2)n1
InChIInChI=1S/C20H25N3O2/c1-3-15(2)19-21-20(25-22-19)17-10-7-13-23(14-17)18(24)12-11-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,17H,3,7,10,13-14H2,1-2H3/b12-11+/t15-,17+/m1/s1
InChIKeyRZJJDQNYCRCVCK-GMZAYQHBSA-N
MW339.44 g/mol
LogP4.00
Rot. Bonds5

About (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 51984717) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID51984717
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC[C@@H](C)c1noc([C@H]2CCCN(C(=O)/C=C/c3ccccc3)C2)n1
InChIInChI=1S/C20H25N3O2/c1-3-15(2)19-21-20(25-22-19)17-10-7-13-23(14-17)18(24)12-11-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,17H,3,7,10,13-14H2,1-2H3/b12-11+/t15-,17+/m1/s1
InChIKeyRZJJDQNYCRCVCK-GMZAYQHBSA-N
XLogP4.00
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699
3-phenyl-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75765861
1-[3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 56728197
1-[3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 56686217
1-[3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 56686215
[(3R)-3-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124871179
(E)-1-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 124952111
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 55885835
N-[4-[5-[(3S)-1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897444
(E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 86881798
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-butan-2-yl-1,2,4-oxadiazole
CID 56728016

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 51984717) is (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is CC[C@@H](C)c1noc([C@H]2CCCN(C(=O)/C=C/c3ccccc3)C2)n1.
What is the InChIKey of (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RZJJDQNYCRCVCK-GMZAYQHBSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-15(2)19-21-20(25-22-19)17-10-7-13-23(14-17)18(24)12-11-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,17H,3,7,10,13-14H2,1-2H3/b12-11+/t15-,17+/m1/s1.
What are the key properties of (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[3-[(2R)-butan-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 51984717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).