tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate

C19H23FN2O2S — CID 118427040

IUPACtert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H23FN2O2S/c1-19(2,3)24-18(23)22-10-8-13(9-11-22)16-12-21-17(25-16)14-4-6-15(20)7-5-14/h4-7,12-13H,8-11H2,1-3H3
InChIKeyJZFMTCQSMWBYJC-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.06
Rot. Bonds2

About tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate (PubChem CID 118427040) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate
PubChem CID118427040
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H23FN2O2S/c1-19(2,3)24-18(23)22-10-8-13(9-11-22)16-12-21-17(25-16)14-4-6-15(20)7-5-14/h4-7,12-13H,8-11H2,1-3H3
InChIKeyJZFMTCQSMWBYJC-UHFFFAOYSA-N
XLogP5.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate (CID 118427040) is tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)s2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is JZFMTCQSMWBYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c1-19(2,3)24-18(23)22-10-8-13(9-11-22)16-12-21-17(25-16)14-4-6-15(20)7-5-14/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118427040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).