ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate

C22H31N2O3S+ — CID 6987010

IUPACethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cnc(Oc3ccc(C(C)(C)C)cc3)s2)CC1
InChIInChI=1S/C22H30N2O3S/c1-5-26-20(25)16-10-12-24(13-11-16)15-19-14-23-21(28-19)27-18-8-6-17(7-9-18)22(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3/p+1
InChIKeyVSIBDRHENNWCPD-UHFFFAOYSA-O
MW403.57 g/mol
LogP3.59
Rot. Bonds6

About ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 6987010) has the molecular formula C22H31N2O3S+ and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID6987010
Molecular FormulaC22H31N2O3S+
Molecular Weight403.57 g/mol
Exact Mass403.20
IUPAC Nameethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2cnc(Oc3ccc(C(C)(C)C)cc3)s2)CC1
InChIInChI=1S/C22H30N2O3S/c1-5-26-20(25)16-10-12-24(13-11-16)15-19-14-23-21(28-19)27-18-8-6-17(7-9-18)22(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3/p+1
InChIKeyVSIBDRHENNWCPD-UHFFFAOYSA-O
XLogP3.59
TPSA52.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[[2-(4-aminophenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
CID 1482785
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939714
ethyl 5-(4-tert-butylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80610282
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
ethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperidine-4-carboxylate
CID 47027248
ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 8718903
ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate
CID 58333085

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate (CID 6987010) is ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2cnc(Oc3ccc(C(C)(C)C)cc3)s2)CC1.
What is the InChIKey of ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is VSIBDRHENNWCPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O3S/c1-5-26-20(25)16-10-12-24(13-11-16)15-19-14-23-21(28-19)27-18-8-6-17(7-9-18)22(2,3)4/h6-9,14,16H,5,10-13,15H2,1-4H3/p+1.
What are the key properties of ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6987010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).