(E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C21H20ClN3O2S — CID 50840181

IUPAC(E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H20ClN3O2S/c22-17-5-3-16(4-6-17)21-23-19(27-24-21)14-15-9-11-25(12-10-15)20(26)8-7-18-2-1-13-28-18/h1-8,13,15H,9-12,14H2/b8-7+
InChIKeyGUBRJXUGENHZRM-BQYQJAHWSA-N
MW413.93 g/mol
LogP4.95
Rot. Bonds5

About (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 50840181) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID50840181
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H20ClN3O2S/c22-17-5-3-16(4-6-17)21-23-19(27-24-21)14-15-9-11-25(12-10-15)20(26)8-7-18-2-1-13-28-18/h1-8,13,15H,9-12,14H2/b8-7+
InChIKeyGUBRJXUGENHZRM-BQYQJAHWSA-N
XLogP4.95
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.95
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

(Z)-3-thiophen-2-yl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 90642516
(E)-3-thiophen-2-yl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 178188173
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
N-[4-[5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835824
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 46358436
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 63346525
(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 90493176
(E)-1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 53104828
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543211

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 50840181) is (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GUBRJXUGENHZRM-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c22-17-5-3-16(4-6-17)21-23-19(27-24-21)14-15-9-11-25(12-10-15)20(26)8-7-18-2-1-13-28-18/h1-8,13,15H,9-12,14H2/b8-7+.
What are the key properties of (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 413.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 50840181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).