2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone

C18H17F2N3OS — CID 158152074

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C18H17F2N3OS/c1-18(6-7-25-17(21)23-18)13-8-11(2-4-14(13)20)9-16(24)15-5-3-12(19)10-22-15/h2-5,8,10H,6-7,9H2,1H3,(H2,21,23)/t18-/m0/s1
InChIKeyLDCYDAHOFOOAOT-SFHVURJKSA-N
MW361.42 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone

2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone (PubChem CID 158152074) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
PubChem CID158152074
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C18H17F2N3OS/c1-18(6-7-25-17(21)23-18)13-8-11(2-4-14(13)20)9-16(24)15-5-3-12(19)10-22-15/h2-5,8,10H,6-7,9H2,1H3,(H2,21,23)/t18-/m0/s1
InChIKeyLDCYDAHOFOOAOT-SFHVURJKSA-N
XLogP3.45
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(4-chlorobut-2-ynoxy)-2-pyridinyl]ethanone
CID 153040366
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-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147832641
2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58189454
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-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-(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-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064

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-(5-fluoro-2-pyridinyl)ethanone?
The IUPAC name of 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) is 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone is C[C@@]1(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)CCSC(N)=N1.
What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone?
The InChIKey is LDCYDAHOFOOAOT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-18(6-7-25-17(21)23-18)13-8-11(2-4-14(13)20)9-16(24)15-5-3-12(19)10-22-15/h2-5,8,10H,6-7,9H2,1H3,(H2,21,23)/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-(5-fluoro-2-pyridinyl)ethanone?
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone has a molecular weight of 361.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(5-fluoro-2-pyridinyl)ethanone is sourced from PubChem (CID 158152074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).