6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

C23H23FN4O2S — CID 58377095

IUPAC6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
SMILESCC(C)(O)/C=C1/C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C23H23FN4O2S/c1-22(2,30)10-16-11-23(3,28-21(26)31-16)17-8-14(4-6-18(17)24)9-20(29)19-7-5-15(12-25)13-27-19/h4-8,10,13,30H,9,11H2,1-3H3,(H2,26,28)/b16-10-/t23-/m0/s1
InChIKeyDFLSNMVSIHRLIZ-OTTRSHQESA-N
MW438.53 g/mol
LogP3.84
Rot. Bonds5

About 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (PubChem CID 58377095) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
PubChem CID58377095
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
SMILESCC(C)(O)/C=C1/C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C23H23FN4O2S/c1-22(2,30)10-16-11-23(3,28-21(26)31-16)17-8-14(4-6-18(17)24)9-20(29)19-7-5-15(12-25)13-27-19/h4-8,10,13,30H,9,11H2,1-3H3,(H2,26,28)/b16-10-/t23-/m0/s1
InChIKeyDFLSNMVSIHRLIZ-OTTRSHQESA-N
XLogP3.84
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[2-[3-(5-amino-3-fluoro-7-methyl-8H-1,6-naphthyridin-7-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 157480528
6-[2-[3-[(4R)-2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209372
6-[2-[3-(2-amino-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-4-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161209373
(1S,5S,6S)-3-amino-N-tert-butyl-5-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 160803509
6-[2-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160722788
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545
(4S)-2-amino-4-[5-[2-(5-cyano-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazine-6-carboxamide
CID 160607226
6-[2-[3-[(4aR,7S,8aS)-2-amino-7-methoxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160721765
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
6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 162100714
6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161191920
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (CID 58377095) is 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is CC(C)(O)/C=C1/C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
The InChIKey is DFLSNMVSIHRLIZ-OTTRSHQESA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-22(2,30)10-16-11-23(3,28-21(26)31-16)17-8-14(4-6-18(17)24)9-20(29)19-7-5-15(12-25)13-27-19/h4-8,10,13,30H,9,11H2,1-3H3,(H2,26,28)/b16-10-/t23-/m0/s1.
What are the key properties of 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?
6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 438.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58377095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).