tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate

C18H21FN2O3S — CID 159996845

IUPACtert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(-c2nccs2)cc1
InChIInChI=1S/C18H21FN2O3S/c1-18(2,3)24-17(22)21-11-13(10-19)12-23-15-6-4-14(5-7-15)16-20-8-9-25-16/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyKRDOTMVYGBYEOD-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate (PubChem CID 159996845) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
PubChem CID159996845
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Nametert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)COc1ccc(-c2nccs2)cc1
InChIInChI=1S/C18H21FN2O3S/c1-18(2,3)24-17(22)21-11-13(10-19)12-23-15-6-4-14(5-7-15)16-20-8-9-25-16/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyKRDOTMVYGBYEOD-UHFFFAOYSA-N
XLogP4.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[(E)-3-fluoro-2-[[3-(1,3-thiazol-2-yl)phenyl]sulfonylmethyl]prop-2-enyl]carbamate
CID 170972360
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-methyl-5-morpholin-4-yl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 146512195
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
tert-butyl N-[(E)-3-fluoro-2-[(2-pyridin-4-ylquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate
CID 175852388
tert-butyl N-[(E)-2-[[4-[3-(2,2-dimethylpropanoylamino)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 146512462
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 146512261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate (CID 159996845) is tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)COc1ccc(-c2nccs2)cc1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
The InChIKey is KRDOTMVYGBYEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-18(2,3)24-17(22)21-11-13(10-19)12-23-15-6-4-14(5-7-15)16-20-8-9-25-16/h4-10H,11-12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate has a molecular weight of 364.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 159996845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).