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

C19H16ClF4N3OS — CID 147803447

IUPAC2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CCSC(N)=N1
InChIInChI=1S/C19H16ClF4N3OS/c1-18(4-5-29-17(25)27-18)12-6-10(2-3-14(12)21)7-15(28)16-13(20)8-11(9-26-16)19(22,23)24/h2-3,6,8-9H,4-5,7H2,1H3,(H2,25,27)/t18-/m0/s1
InChIKeyHLYUHGKKROLFHQ-SFHVURJKSA-N
MW445.87 g/mol
LogP4.99
Rot. Bonds4

About 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

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 (PubChem CID 147803447) has the molecular formula C19H16ClF4N3OS and a molecular weight of 445.87 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-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID147803447
Molecular FormulaC19H16ClF4N3OS
Molecular Weight445.87 g/mol
Exact Mass445.06
IUPAC Name2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESC[C@@]1(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)CCSC(N)=N1
InChIInChI=1S/C19H16ClF4N3OS/c1-18(4-5-29-17(25)27-18)12-6-10(2-3-14(12)21)7-15(28)16-13(20)8-11(9-26-16)19(22,23)24/h2-3,6,8-9H,4-5,7H2,1H3,(H2,25,27)/t18-/m0/s1
InChIKeyHLYUHGKKROLFHQ-SFHVURJKSA-N
XLogP4.99
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58562974
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-(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-(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-(3,5-dimethyl-1,2-thiazol-4-yl)ethanone;hydrochloride
CID 158234935
2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147578324
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
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
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

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-chloro-5-(trifluoromethyl)-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone (CID 147803447) is 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.
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-chloro-5-(trifluoromethyl)-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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is C[C@@]1(c2cc(CC(=O)c3ncc(C(F)(F)F)cc3Cl)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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is HLYUHGKKROLFHQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16ClF4N3OS/c1-18(4-5-29-17(25)27-18)12-6-10(2-3-14(12)21)7-15(28)16-13(20)8-11(9-26-16)19(22,23)24/h2-3,6,8-9H,4-5,7H2,1H3,(H2,25,27)/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-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone?
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 has a molecular weight of 445.87 g/mol, XLogP of 4.99, 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 147803447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).