(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C22H28N2O3S — CID 56579242

IUPAC(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC(c3nccs3)C2)ccc1OCC(C)C
InChIInChI=1S/C22H28N2O3S/c1-16(2)15-27-19-8-6-17(13-20(19)26-3)7-9-21(25)24-11-4-5-18(14-24)22-23-10-12-28-22/h6-10,12-13,16,18H,4-5,11,14-15H2,1-3H3/b9-7+
InChIKeyXZKNZEKLHLXUCT-VQHVLOKHSA-N
MW400.54 g/mol
LogP4.61
Rot. Bonds7

About (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 56579242) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID56579242
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCC(c3nccs3)C2)ccc1OCC(C)C
InChIInChI=1S/C22H28N2O3S/c1-16(2)15-27-19-8-6-17(13-20(19)26-3)7-9-21(25)24-11-4-5-18(14-24)22-23-10-12-28-22/h6-10,12-13,16,18H,4-5,11,14-15H2,1-3H3/b9-7+
InChIKeyXZKNZEKLHLXUCT-VQHVLOKHSA-N
XLogP4.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.61
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

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532896
1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55813504
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56532577
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 131702985
3-(3-bromo-4-methoxyphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 56532952
(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 71747694
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 56579545
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
3,4-dimethoxy-N-[3-oxo-3-[3-(1,3-thiazol-2-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 56532927
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 32901835

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 56579242) is (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCC(c3nccs3)C2)ccc1OCC(C)C.
What is the InChIKey of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XZKNZEKLHLXUCT-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16(2)15-27-19-8-6-17(13-20(19)26-3)7-9-21(25)24-11-4-5-18(14-24)22-23-10-12-28-22/h6-10,12-13,16,18H,4-5,11,14-15H2,1-3H3/b9-7+.
What are the key properties of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 400.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56579242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).