(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one

C23H25N3O4S — CID 90642582

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1OC
InChIInChI=1S/C23H25N3O4S/c1-28-19-7-5-16(12-20(19)29-2)6-8-22(27)26-10-3-4-17(14-26)13-21-24-23(25-30-21)18-9-11-31-15-18/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3/b8-6-
InChIKeyGCKNKZMRAHVIJG-VURMDHGXSA-N
MW439.54 g/mol
LogP4.31
Rot. Bonds7

About (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one

(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 90642582) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID90642582
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C\C(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1OC
InChIInChI=1S/C23H25N3O4S/c1-28-19-7-5-16(12-20(19)29-2)6-8-22(27)26-10-3-4-17(14-26)13-21-24-23(25-30-21)18-9-11-31-15-18/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3/b8-6-
InChIKeyGCKNKZMRAHVIJG-VURMDHGXSA-N
XLogP4.31
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

2-(4-methoxy-3-methylphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 90642729
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 99879009
(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
[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90642728
(2-methoxyphenyl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642556
3-chloro-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642546
[2-methyl-1-oxo-1-[(3R)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-2-yl] acetate
CID 99878997
3-cyclohexyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642538
2-propyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]pentan-1-one
CID 90642532
oxan-4-yl 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90642733
1-adamantyl-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642539

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 90642582) is (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C\C(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GCKNKZMRAHVIJG-VURMDHGXSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-28-19-7-5-16(12-20(19)29-2)6-8-22(27)26-10-3-4-17(14-26)13-21-24-23(25-30-21)18-9-11-31-15-18/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3/b8-6-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
(Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 439.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90642582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).