tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate

C20H24F2N2O4S — CID 175521257

IUPACtert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(OC3=CCS(=O)C=C3)c(F)cc2F)CC1
InChIInChI=1S/C20H24F2N2O4S/c1-20(2,3)28-19(25)24-8-6-23(7-9-24)17-13-18(16(22)12-15(17)21)27-14-4-10-29(26)11-5-14/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeySOSYJAREBGXSDZ-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate (PubChem CID 175521257) has the molecular formula C20H24F2N2O4S and a molecular weight of 426.49 g/mol. Its IUPAC name is tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate
PubChem CID175521257
Molecular FormulaC20H24F2N2O4S
Molecular Weight426.49 g/mol
Exact Mass426.14
IUPAC Nametert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(OC3=CCS(=O)C=C3)c(F)cc2F)CC1
InChIInChI=1S/C20H24F2N2O4S/c1-20(2,3)28-19(25)24-8-6-23(7-9-24)17-13-18(16(22)12-15(17)21)27-14-4-10-29(26)11-5-14/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeySOSYJAREBGXSDZ-UHFFFAOYSA-N
XLogP3.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 4-[2,4-difluoro-5-[(S)-methylsulfinyl]phenyl]piperazine-1-carboxylate
CID 146551002
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
CID 22272977
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate (CID 175521257) is tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(OC3=CCS(=O)C=C3)c(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate?
The InChIKey is SOSYJAREBGXSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O4S/c1-20(2,3)28-19(25)24-8-6-23(7-9-24)17-13-18(16(22)12-15(17)21)27-14-4-10-29(26)11-5-14/h4-5,10,12-13H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175521257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).