2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

C24H26N2O3S — CID 4679725

IUPAC2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc(C=C2SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c1OC
InChIInChI=1S/C24H26N2O3S/c1-28-20-10-6-9-19(22(20)29-2)16-21-23(27)25-24(30-21)26-13-11-18(12-14-26)15-17-7-4-3-5-8-17/h3-10,16,18H,11-15H2,1-2H3
InChIKeyNFKVJTJHHAOUEF-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.63
Rot. Bonds5

About 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 4679725) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID4679725
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc(C=C2SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c1OC
InChIInChI=1S/C24H26N2O3S/c1-28-20-10-6-9-19(22(20)29-2)16-21-23(27)25-24(30-21)26-13-11-18(12-14-26)15-17-7-4-3-5-8-17/h3-10,16,18H,11-15H2,1-2H3
InChIKeyNFKVJTJHHAOUEF-UHFFFAOYSA-N
XLogP4.63
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3-dimethoxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 4087187
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 46499596
(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 44615386
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
(5Z)-2-(4-phenylpiperazin-1-yl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18850673
2-(4-benzylpiperidin-1-yl)-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 3806285
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 3350451
(5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
CID 6527762
(5Z)-2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 6192671
2-(4-benzylpiperidin-1-yl)-5-[[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 4700227
(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
CID 11976865
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 4679725) is 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cccc(C=C2SC(N3CCC(Cc4ccccc4)CC3)=NC2=O)c1OC.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is NFKVJTJHHAOUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-28-20-10-6-9-19(22(20)29-2)16-21-23(27)25-24(30-21)26-13-11-18(12-14-26)15-17-7-4-3-5-8-17/h3-10,16,18H,11-15H2,1-2H3.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 422.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4679725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).