(5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine

C23H24F4N4O2S — CID 159594375

IUPAC(5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine
SMILESCc1cnc2c(Cc3ccc(F)c([C@]4(C(F)(F)F)CS(=O)(=O)C(C)(C)C(N)N4)c3)nccc2c1
InChIInChI=1S/C23H24F4N4O2S/c1-13-8-15-6-7-29-18(19(15)30-11-13)10-14-4-5-17(24)16(9-14)22(23(25,26)27)12-34(32,33)21(2,3)20(28)31-22/h4-9,11,20,31H,10,12,28H2,1-3H3/t20?,22-/m0/s1
InChIKeyMKQKNESFRLTUCR-IAXKEJLGSA-N
MW496.53 g/mol
LogP3.51
Rot. Bonds3

About (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine

(5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine (PubChem CID 159594375) has the molecular formula C23H24F4N4O2S and a molecular weight of 496.53 g/mol. Its IUPAC name is (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine.

Molecular Properties

Compound Name(5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine
PubChem CID159594375
Molecular FormulaC23H24F4N4O2S
Molecular Weight496.53 g/mol
Exact Mass496.16
IUPAC Name(5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine
SMILESCc1cnc2c(Cc3ccc(F)c([C@]4(C(F)(F)F)CS(=O)(=O)C(C)(C)C(N)N4)c3)nccc2c1
InChIInChI=1S/C23H24F4N4O2S/c1-13-8-15-6-7-29-18(19(15)30-11-13)10-14-4-5-17(24)16(9-14)22(23(25,26)27)12-34(32,33)21(2,3)20(28)31-22/h4-9,11,20,31H,10,12,28H2,1-3H3/t20?,22-/m0/s1
InChIKeyMKQKNESFRLTUCR-IAXKEJLGSA-N
XLogP3.51
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine with MolForge

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Related Compounds

(8R)-8-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 159917117
(3R)-3-[2-fluoro-5-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)methyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160863328
8-[[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]methyl]-1,7-naphthyridine-3-carbonitrile
CID 149375291
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
(3R)-3-[5-[[7-(cyclopropylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]methyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160853907
(1R,5S,6R)-5-(difluoromethyl)-5-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)methyl]phenyl]-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 158121454
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
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-methyl-2-pyridinyl)ethanone
CID 161444056
3,8-dimethyl-1,7-naphthyridine;ethane
CID 142388787
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-(5-methylpyrazin-2-yl)ethanone
CID 158401285
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)methyl]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 147583038
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118568246

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine?
The IUPAC name of (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine (CID 159594375) is (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine.
What is the SMILES notation for (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine?
The canonical SMILES for (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine is Cc1cnc2c(Cc3ccc(F)c([C@]4(C(F)(F)F)CS(=O)(=O)C(C)(C)C(N)N4)c3)nccc2c1.
What is the InChIKey of (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine?
The InChIKey is MKQKNESFRLTUCR-IAXKEJLGSA-N. The full InChI is InChI=1S/C23H24F4N4O2S/c1-13-8-15-6-7-29-18(19(15)30-11-13)10-14-4-5-17(24)16(9-14)22(23(25,26)27)12-34(32,33)21(2,3)20(28)31-22/h4-9,11,20,31H,10,12,28H2,1-3H3/t20?,22-/m0/s1.
What are the key properties of (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine?
(5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine has a molecular weight of 496.53 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-2,2-dimethyl-1,1-dioxo-5-(trifluoromethyl)-1,4-thiazinan-3-amine is sourced from PubChem (CID 159594375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).