tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate

C23H30F2N2O4S — CID 163953941

IUPACtert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCC(=O)c1cc(F)c(OCC2CSC(C3CCN(C(=O)OC(C)(C)C)CC3)=N2)c(F)c1
InChIInChI=1S/C23H30F2N2O4S/c1-5-19(28)15-10-17(24)20(18(25)11-15)30-12-16-13-32-21(26-16)14-6-8-27(9-7-14)22(29)31-23(2,3)4/h10-11,14,16H,5-9,12-13H2,1-4H3
InChIKeySBSGDZLEIHXYIB-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 163953941) has the molecular formula C23H30F2N2O4S and a molecular weight of 468.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID163953941
Molecular FormulaC23H30F2N2O4S
Molecular Weight468.57 g/mol
Exact Mass468.19
IUPAC Nametert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCC(=O)c1cc(F)c(OCC2CSC(C3CCN(C(=O)OC(C)(C)C)CC3)=N2)c(F)c1
InChIInChI=1S/C23H30F2N2O4S/c1-5-19(28)15-10-17(24)20(18(25)11-15)30-12-16-13-32-21(26-16)14-6-8-27(9-7-14)22(29)31-23(2,3)4/h10-11,14,16H,5-9,12-13H2,1-4H3
InChIKeySBSGDZLEIHXYIB-UHFFFAOYSA-N
XLogP5.10
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 4-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenoxy]methyl]piperidine-1-carboxylate
CID 44610577
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
CID 157496169
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
3-fluoro-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylamino]-4-(trifluoromethoxy)benzoic acid
CID 166745598
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69255413
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 163953941) is tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCC(=O)c1cc(F)c(OCC2CSC(C3CCN(C(=O)OC(C)(C)C)CC3)=N2)c(F)c1.
What is the InChIKey of tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is SBSGDZLEIHXYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O4S/c1-5-19(28)15-10-17(24)20(18(25)11-15)30-12-16-13-32-21(26-16)14-6-8-27(9-7-14)22(29)31-23(2,3)4/h10-11,14,16H,5-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,6-difluoro-4-propanoylphenoxy)methyl]-4,5-dihydro-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163953941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).