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

C19H20FN3O3S — CID 67326486

IUPAC1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate
SMILESN#Cc1ccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)cc1F
InChIInChI=1S/C19H20FN3O3S/c20-17-11-16(2-1-15(17)12-21)25-9-5-14-3-7-23(8-4-14)19(24)26-13-18-22-6-10-27-18/h1-2,6,10-11,14H,3-5,7-9,13H2
InChIKeyHTCSZJSVQQJVDM-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.97
Rot. Bonds6

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

1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate (PubChem CID 67326486) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate
PubChem CID67326486
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate
SMILESN#Cc1ccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)cc1F
InChIInChI=1S/C19H20FN3O3S/c20-17-11-16(2-1-15(17)12-21)25-9-5-14-3-7-23(8-4-14)19(24)26-13-18-22-6-10-27-18/h1-2,6,10-11,14H,3-5,7-9,13H2
InChIKeyHTCSZJSVQQJVDM-UHFFFAOYSA-N
XLogP3.97
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-[(3-Fluorophenyl)-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 73297281
4-[3-[4-[Cyclopentyl-hydroxy-(1,3-thiazol-2-yl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 73297286
Tert-butyl 4-[4-[(4-cyano-2-fluorophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026712
1,3-thiazol-2-ylmethyl (3aS,6aR)-5-[4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 49804959
1,3-thiazol-2-ylmethyl (3aS,6aR)-5-[3-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 49804961
1,3-Thiazol-2-ylmethyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327464
1,3-Thiazol-4-ylmethyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327465
1,3-Thiazol-4-ylmethyl 4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 53327466
1,3-Thiazol-5-ylmethyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 53327512
1,3-Thiazol-2-ylmethyl 4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 67325041
1,3-Thiazol-5-ylmethyl 4-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 67325499
1,3-Thiazol-5-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 67326134

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate (CID 67326486) is 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate is N#Cc1ccc(OCCC2CCN(C(=O)OCc3nccs3)CC2)cc1F.
What is the InChIKey of 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is HTCSZJSVQQJVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c20-17-11-16(2-1-15(17)12-21)25-9-5-14-3-7-23(8-4-14)19(24)26-13-18-22-6-10-27-18/h1-2,6,10-11,14H,3-5,7-9,13H2.
What are the key properties of 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate?
1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylmethyl 4-[2-(4-cyano-3-fluorophenoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67326486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).