2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride

C18H21ClFN3OS2 — CID 158234935

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride
SMILESCc1nsc(C)c1C(=O)Cc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1.Cl
InChIInChI=1S/C18H20FN3OS2.ClH/c1-10-16(11(2)25-22-10)15(23)9-12-4-5-14(19)13(8-12)18(3)6-7-24-17(20)21-18;/h4-5,8H,6-7,9H2,1-3H3,(H2,20,21);1H/t18-;/m0./s1
InChIKeyALTJXDINDJOEJH-FERBBOLQSA-N
MW413.97 g/mol
LogP4.41
Rot. Bonds4

About 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride (PubChem CID 158234935) has the molecular formula C18H21ClFN3OS2 and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride
PubChem CID158234935
Molecular FormulaC18H21ClFN3OS2
Molecular Weight413.97 g/mol
Exact Mass413.08
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride
SMILESCc1nsc(C)c1C(=O)Cc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1.Cl
InChIInChI=1S/C18H20FN3OS2.ClH/c1-10-16(11(2)25-22-10)15(23)9-12-4-5-14(19)13(8-12)18(3)6-7-24-17(20)21-18;/h4-5,8H,6-7,9H2,1-3H3,(H2,20,21);1H/t18-;/m0./s1
InChIKeyALTJXDINDJOEJH-FERBBOLQSA-N
XLogP4.41
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride with MolForge

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Related Compounds

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4,5-dimethylfuran-2-yl)ethanone
CID 159811650
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(4-methylthiophen-2-yl)ethanone
CID 159756762
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-(5-chloro-2H-pyrrol-3-yl)ethanone
CID 58057464
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methylsulfinylthiophen-2-yl)ethanone
CID 160869437
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(1-methylimidazol-2-yl)ethanone
CID 159079072
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)pyrazin-2-yl]ethanone;methane
CID 161326096
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-thieno[2,3-b]pyridin-2-ylethanone
CID 159118012
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]ethanone
CID 148697918
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(cyclopropylmethoxy)pyrazin-2-yl]ethanone
CID 160733650
1-[5-(4-aminobut-2-ynoxy)-2-pyridinyl]-2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]ethanone
CID 148827557

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride (CID 158234935) is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride is Cc1nsc(C)c1C(=O)Cc1ccc(F)c([C@]2(C)CCSC(N)=N2)c1.Cl.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride?
The InChIKey is ALTJXDINDJOEJH-FERBBOLQSA-N. The full InChI is InChI=1S/C18H20FN3OS2.ClH/c1-10-16(11(2)25-22-10)15(23)9-12-4-5-14(19)13(8-12)18(3)6-7-24-17(20)21-18;/h4-5,8H,6-7,9H2,1-3H3,(H2,20,21);1H/t18-;/m0./s1.
What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride?
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride has a molecular weight of 413.97 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 158234935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).