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

C22H30N2O3S — CID 1482771

IUPACethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(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
InChIKeyVSIBDRHENNWCPD-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.01
Rot. Bonds6

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

ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 1482771) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID1482771
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Nameethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(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
InChIKeyVSIBDRHENNWCPD-UHFFFAOYSA-N
XLogP5.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate (CID 1482771) is ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(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]piperidine-4-carboxylate?
The InChIKey is VSIBDRHENNWCPD-UHFFFAOYSA-N. 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.
What are the key properties of ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 402.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(4-tert-butylphenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 1482771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).