ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate

C21H24Cl2N2O2S — CID 3743735

IUPACethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)CN1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-27-20(26)10-14(2)12-25-8-6-15(7-9-25)21-24-19(13-28-21)16-4-5-17(22)18(23)11-16/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3
InChIKeyLSMXDQDLXVYFIG-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.81
Rot. Bonds6

About ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate

ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate (PubChem CID 3743735) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate
PubChem CID3743735
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC Nameethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)C=C(C)CN1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-27-20(26)10-14(2)12-25-8-6-15(7-9-25)21-24-19(13-28-21)16-4-5-17(22)18(23)11-16/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3
InChIKeyLSMXDQDLXVYFIG-UHFFFAOYSA-N
XLogP5.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.81
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

ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 4998131
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3688431
4-(3,4-dichlorophenyl)-2-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
CID 4991180
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 3718508
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3839677
[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(4,5-dichloro-1,2-thiazol-3-yl)methanone
CID 3872371
1-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
CID 22893123
4-(4-chloro-3-nitrophenyl)-2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 3860856
3-(1H-benzimidazol-2-yl)-1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
CID 3738397
3-(3,4-dichlorophenyl)-5-[2-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole
CID 3766322
1-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 3870667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate (CID 3743735) is ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate is CCOC(=O)C=C(C)CN1CCC(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)CC1.
What is the InChIKey of ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is LSMXDQDLXVYFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-3-27-20(26)10-14(2)12-25-8-6-15(7-9-25)21-24-19(13-28-21)16-4-5-17(22)18(23)11-16/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3.
What are the key properties of ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate?
ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 439.41 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 3743735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).