1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate

C25H28N2O3S — CID 67325989

IUPAC1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cscn1)N1CCC(CCOc2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C25H28N2O3S/c28-25(30-17-23-18-31-19-26-23)27-13-10-20(11-14-27)12-15-29-24-9-5-4-8-22(24)16-21-6-2-1-3-7-21/h1-9,18-20H,10-17H2
InChIKeyWGBGFIRMPHMGGS-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.55
Rot. Bonds8

About 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate

1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate (PubChem CID 67325989) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate
PubChem CID67325989
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cscn1)N1CCC(CCOc2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C25H28N2O3S/c28-25(30-17-23-18-31-19-26-23)27-13-10-20(11-14-27)12-15-29-24-9-5-4-8-22(24)16-21-6-2-1-3-7-21/h1-9,18-20H,10-17H2
InChIKeyWGBGFIRMPHMGGS-UHFFFAOYSA-N
XLogP5.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-thiazol-4-ylmethyl 4-[2-(4-chlorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327510
[4-[2-(2-phenylmethoxyphenoxy)ethyl]piperidin-1-yl] 2-(1,3-thiazol-4-yl)acetate
CID 174789435
1,3-thiazol-4-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 87356759
1,3-thiazol-4-ylmethyl 4-(2-quinolin-6-yloxyethyl)piperidine-1-carboxylate
CID 67325747
1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 53329304
1,3-thiazol-4-ylmethyl 4-[2-(4-pyrrol-1-ylphenoxy)ethyl]piperidine-1-carboxylate;1,3-thiazol-4-ylmethyl 4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 159601873
1,3-thiazol-4-ylmethyl 3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 67349040
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
1,3-thiazol-5-ylmethyl 4-[2-(2-cyclopentylphenoxy)ethyl]piperidine-1-carboxylate
CID 67326038
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124611231

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate (CID 67325989) is 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate is O=C(OCc1cscn1)N1CCC(CCOc2ccccc2Cc2ccccc2)CC1.
What is the InChIKey of 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is WGBGFIRMPHMGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c28-25(30-17-23-18-31-19-26-23)27-13-10-20(11-14-27)12-15-29-24-9-5-4-8-22(24)16-21-6-2-1-3-7-21/h1-9,18-20H,10-17H2.
What are the key properties of 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate?
1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-ylmethyl 4-[2-(2-benzylphenoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67325989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).