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

C40H45F3N6O9S2 — CID 158480295

IUPAC1,3-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
SMILESN#Cc1cccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)c1.NC(=O)c1ccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O4S.C19H21N3O3S.C2HF3O2/c20-18(23)15-1-3-16(4-2-15)25-11-7-14-5-9-22(10-6-14)19(24)26-13-17-21-8-12-27-17;20-13-16-2-1-3-17(12-16)24-10-6-15-4-8-22(9-5-15)19(23)25-14-18-21-7-11-26-18;3-2(4,5)1(6)7/h1-4,8,12,14H,5-7,9-11,13H2,(H2,20,23);1-3,7,11-12,15H,4-6,8-10,14H2;(H,6,7)
InChIKeyOVHFJVFQRCGSHG-UHFFFAOYSA-N
MW874.96 g/mol
LogP7.53
Rot. Bonds13

About 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

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 (PubChem CID 158480295) has the molecular formula C40H45F3N6O9S2 and a molecular weight of 874.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID158480295
Molecular FormulaC40H45F3N6O9S2
Molecular Weight874.96 g/mol
Exact Mass874.26
IUPAC Name1,3-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
SMILESN#Cc1cccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)c1.NC(=O)c1ccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3O4S.C19H21N3O3S.C2HF3O2/c20-18(23)15-1-3-16(4-2-15)25-11-7-14-5-9-22(10-6-14)19(24)26-13-17-21-8-12-27-17;20-13-16-2-1-3-17(12-16)24-10-6-15-4-8-22(9-5-15)19(23)25-14-18-21-7-11-26-18;3-2(4,5)1(6)7/h1-4,8,12,14H,5-7,9-11,13H2,(H2,20,23);1-3,7,11-12,15H,4-6,8-10,14H2;(H,6,7)
InChIKeyOVHFJVFQRCGSHG-UHFFFAOYSA-N
XLogP7.53
TPSA207.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.96
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

1,3-thiazol-2-ylmethyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327464
1,3-thiazol-5-ylmethyl 4-[2-[3-(4-cyanophenyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 71009661
1,3-thiazol-2-ylmethyl 4-[2-(3-methoxycarbonylnaphthalen-2-yl)oxyethyl]piperidine-1-carboxylate
CID 67326036
1,3-thiazol-2-ylmethyl 4-[2-(2,4-dimethylphenoxy)ethyl]piperidine-1-carboxylate
CID 67326235
1,3-thiazol-4-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 87356759
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
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
1,3-thiazol-4-ylmethyl 4-(2-quinolin-6-yloxyethyl)piperidine-1-carboxylate
CID 67325747
1,3-thiazol-4-ylmethyl 4-[2-(4-chlorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327510
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)c1.NC(=O)c1ccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OVHFJVFQRCGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S.C19H21N3O3S.C2HF3O2/c20-18(23)15-1-3-16(4-2-15)25-11-7-14-5-9-22(10-6-14)19(24)26-13-17-21-8-12-27-17;20-13-16-2-1-3-17(12-16)24-10-6-15-4-8-22(9-5-15)19(23)25-14-18-21-7-11-26-18;3-2(4,5)1(6)7/h1-4,8,12,14H,5-7,9-11,13H2,(H2,20,23);1-3,7,11-12,15H,4-6,8-10,14H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 874.96 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158480295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).