1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione

C21H20ClN3O3S — CID 121068781

IUPAC1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c22-16-7-5-14(6-8-16)17(26)9-10-19(27)25-11-1-3-15(13-25)20-23-24-21(28-20)18-4-2-12-29-18/h2,4-8,12,15H,1,3,9-11,13H2
InChIKeyZQHWERPGNRRMOS-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.82
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione

1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 121068781) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID121068781
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O3S/c22-16-7-5-14(6-8-16)17(26)9-10-19(27)25-11-1-3-15(13-25)20-23-24-21(28-20)18-4-2-12-29-18/h2,4-8,12,15H,1,3,9-11,13H2
InChIKeyZQHWERPGNRRMOS-UHFFFAOYSA-N
XLogP4.82
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopentyl-1-[(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 51895983
[1-(4-chlorophenyl)cyclopentyl]-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068853
(3,4-difluorophenyl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 30863585
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
CID 121068939
(3S)-N-ethyl-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 51896006
(4-fluorophenyl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 93492617
2-phenoxy-1-[(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 30863595
(4-phenylphenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068824
1-adamantyl-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068791
2-methyl-1-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 51895985
naphthalen-2-yl-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068822
(3,5-dimethylphenyl)-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068792

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione (CID 121068781) is 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is ZQHWERPGNRRMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-16-7-5-14(6-8-16)17(26)9-10-19(27)25-11-1-3-15(13-25)20-23-24-21(28-20)18-4-2-12-29-18/h2,4-8,12,15H,1,3,9-11,13H2.
What are the key properties of 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 429.93 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 121068781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).