1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate

C25H25N3O3S — CID 71009661

IUPAC1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESN#Cc1ccc(-c2cccc(OCCC3CCN(C(=O)OCc4cncs4)CC3)c2)cc1
InChIInChI=1S/C25H25N3O3S/c26-15-20-4-6-21(7-5-20)22-2-1-3-23(14-22)30-13-10-19-8-11-28(12-9-19)25(29)31-17-24-16-27-18-32-24/h1-7,14,16,18-19H,8-13,17H2
InChIKeyFZIWENZLZDQEGG-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.50
Rot. Bonds7

About 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate

1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 71009661) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID71009661
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESN#Cc1ccc(-c2cccc(OCCC3CCN(C(=O)OCc4cncs4)CC3)c2)cc1
InChIInChI=1S/C25H25N3O3S/c26-15-20-4-6-21(7-5-20)22-2-1-3-23(14-22)30-13-10-19-8-11-28(12-9-19)25(29)31-17-24-16-27-18-32-24/h1-7,14,16,18-19H,8-13,17H2
InChIKeyFZIWENZLZDQEGG-UHFFFAOYSA-N
XLogP5.50
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-thiazol-5-ylmethyl 4-[2-[3-(dimethylamino)phenoxy]ethyl]piperidine-1-carboxylate
CID 67380637
1,3-thiazol-5-ylmethyl 4-(2-quinolin-6-yloxyethyl)piperidine-1-carboxylate
CID 67325507
1,3-thiazol-5-ylmethyl 4-[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 67326358
1,3-thiazol-5-ylmethyl 4-[2-(2-cyclopentylphenoxy)ethyl]piperidine-1-carboxylate
CID 67326038
1,3-thiazol-5-ylmethyl 4-[2-(2-methylquinolin-8-yl)oxyethyl]piperidine-1-carboxylate
CID 67326022
1,3-thiazol-5-ylmethyl N-[2-[1-[5-(4-cyanophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 140567344
1,3-thiazol-2-ylmethyl 4-[2-(4-carbamoylphenoxy)ethyl]piperidine-1-carboxylate;1,3-thiazol-2-ylmethyl 4-[2-(3-cyanophenoxy)ethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 158480295
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
1,3-thiazol-4-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 87356759
1,3-thiazol-2-ylmethyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327464
methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
CID 139798605
1,3-thiazol-4-ylmethyl 4-[2-(4-chlorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327510

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate (CID 71009661) is 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate is N#Cc1ccc(-c2cccc(OCCC3CCN(C(=O)OCc4cncs4)CC3)c2)cc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is FZIWENZLZDQEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c26-15-20-4-6-21(7-5-20)22-2-1-3-23(14-22)30-13-10-19-8-11-28(12-9-19)25(29)31-17-24-16-27-18-32-24/h1-7,14,16,18-19H,8-13,17H2.
What are the key properties of 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate?
1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71009661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).