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

C23H30FN3O4S — CID 146512195

IUPACtert-butyl N-[(E)-3-fluoro-2-[[4-(4-methyl-5-morpholin-4-yl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
SMILESCc1nc(-c2ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc2)sc1N1CCOCC1
InChIInChI=1S/C23H30FN3O4S/c1-16-21(27-9-11-29-12-10-27)32-20(26-16)18-5-7-19(8-6-18)30-15-17(13-24)14-25-22(28)31-23(2,3)4/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)/b17-13+
InChIKeyWPIADCFTUBCXIG-GHRIWEEISA-N
MW463.58 g/mol
LogP4.71
Rot. Bonds7

About 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

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 (PubChem CID 146512195) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[4-(4-methyl-5-morpholin-4-yl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
PubChem CID146512195
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[4-(4-methyl-5-morpholin-4-yl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
SMILESCc1nc(-c2ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc2)sc1N1CCOCC1
InChIInChI=1S/C23H30FN3O4S/c1-16-21(27-9-11-29-12-10-27)32-20(26-16)18-5-7-19(8-6-18)30-15-17(13-24)14-25-22(28)31-23(2,3)4/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)/b17-13+
InChIKeyWPIADCFTUBCXIG-GHRIWEEISA-N
XLogP4.71
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-3-fluoro-2-[[4-(4-methyl-5-morpholin-4-yl-1,3-thiazol-2-yl)phenoxy]methyl]prop-2-en-1-amine;hydrochloride
CID 162323974
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 146512261
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
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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-[(E)-3-fluoro-2-[[2-(morpholine-4-carbonyl)quinazolin-6-yl]oxymethyl]prop-2-enyl]carbamate
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tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
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-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ccc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cc2)sc1N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is WPIADCFTUBCXIG-GHRIWEEISA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-16-21(27-9-11-29-12-10-27)32-20(26-16)18-5-7-19(8-6-18)30-15-17(13-24)14-25-22(28)31-23(2,3)4/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)/b17-13+.
What are the key properties of 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?
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 has a molecular weight of 463.58 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146512195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).