tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate

C19H27F2N3O2S — CID 146468049

IUPACtert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N3CCSCC3)c(F)cc2F)CC1
InChIInChI=1S/C19H27F2N3O2S/c1-19(2,3)26-18(25)24-6-4-22(5-7-24)16-13-17(15(21)12-14(16)20)23-8-10-27-11-9-23/h12-13H,4-11H2,1-3H3
InChIKeyWXOWJYQENDKHDC-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate

tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate (PubChem CID 146468049) has the molecular formula C19H27F2N3O2S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
PubChem CID146468049
Molecular FormulaC19H27F2N3O2S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nametert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N3CCSCC3)c(F)cc2F)CC1
InChIInChI=1S/C19H27F2N3O2S/c1-19(2,3)26-18(25)24-6-4-22(5-7-24)16-13-17(15(21)12-14(16)20)23-8-10-27-11-9-23/h12-13H,4-11H2,1-3H3
InChIKeyWXOWJYQENDKHDC-UHFFFAOYSA-N
XLogP3.58
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(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-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 111088428
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-[2,4-difluoro-5-[(1-oxo-2H-thiopyran-4-yl)oxy]phenyl]piperazine-1-carboxylate
CID 175521257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate (CID 146468049) is tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N3CCSCC3)c(F)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate?
The InChIKey is WXOWJYQENDKHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O2S/c1-19(2,3)26-18(25)24-6-4-22(5-7-24)16-13-17(15(21)12-14(16)20)23-8-10-27-11-9-23/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.58, 2 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-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 146468049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).