2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone

C20H25F3N2O2S — CID 160653921

IUPAC2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone
SMILESC=S1(=O)C[C@@](C)(c2cc(CC(=O)C3CCC3(F)F)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C20H25F3N2O2S/c1-18(2)17(24)25-19(3,11-28(18,4)27)14-9-12(5-6-15(14)21)10-16(26)13-7-8-20(13,22)23/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H2,24,25)/t13?,19-,28?/m0/s1
InChIKeyIFHFVECHXORVDX-PNVWRMBKSA-N
MW414.49 g/mol
LogP3.06
Rot. Bonds4

About 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone

2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone (PubChem CID 160653921) has the molecular formula C20H25F3N2O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone
PubChem CID160653921
Molecular FormulaC20H25F3N2O2S
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC Name2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone
SMILESC=S1(=O)C[C@@](C)(c2cc(CC(=O)C3CCC3(F)F)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C20H25F3N2O2S/c1-18(2)17(24)25-19(3,11-28(18,4)27)14-9-12(5-6-15(14)21)10-16(26)13-7-8-20(13,22)23/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H2,24,25)/t13?,19-,28?/m0/s1
InChIKeyIFHFVECHXORVDX-PNVWRMBKSA-N
XLogP3.06
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone with MolForge

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Related Compounds

2-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 149086839
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563102
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(1,2-oxazol-5-yl)ethanone
CID 159205333
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
2-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 158480383
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
CID 89094952
(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 160844847
2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162057849
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[1-(difluoromethyl)pyrazol-3-yl]ethanone
CID 158281345
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone (CID 160653921) is 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone is C=S1(=O)C[C@@](C)(c2cc(CC(=O)C3CCC3(F)F)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone?
The InChIKey is IFHFVECHXORVDX-PNVWRMBKSA-N. The full InChI is InChI=1S/C20H25F3N2O2S/c1-18(2)17(24)25-19(3,11-28(18,4)27)14-9-12(5-6-15(14)21)10-16(26)13-7-8-20(13,22)23/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H2,24,25)/t13?,19-,28?/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone?
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone has a molecular weight of 414.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone is sourced from PubChem (CID 160653921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).