2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone

C20H19FN4OS — CID 161183524

IUPAC2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2cccc([C@@]3(C)N=C(N)S[C@H](C)[C@@H]3F)c2)nc1
InChIInChI=1S/C20H19FN4OS/c1-12-18(21)20(2,25-19(22)27-12)14-6-4-5-13(9-14)10-17(26)16-8-7-15(23-3)11-24-16/h4-9,11-12,18H,10H2,1-2H3,(H2,22,25)/t12-,18+,20-/m1/s1
InChIKeyUSUCFTLYUOOTSG-CCMJGWDWSA-N
MW382.46 g/mol
LogP4.06
Rot. Bonds4

About 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone

2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone (PubChem CID 161183524) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone
PubChem CID161183524
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone
SMILES[C-]#[N+]c1ccc(C(=O)Cc2cccc([C@@]3(C)N=C(N)S[C@H](C)[C@@H]3F)c2)nc1
InChIInChI=1S/C20H19FN4OS/c1-12-18(21)20(2,25-19(22)27-12)14-6-4-5-13(9-14)10-17(26)16-8-7-15(23-3)11-24-16/h4-9,11-12,18H,10H2,1-2H3,(H2,22,25)/t12-,18+,20-/m1/s1
InChIKeyUSUCFTLYUOOTSG-CCMJGWDWSA-N
XLogP4.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 153029357
methyl N'-[[3-[2-(5-isocyano-2-pyridinyl)-2-oxoethyl]phenyl]methyl]carbamimidate
CID 58056010
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-[5-[(E)-but-2-enoxy]-2-pyridinyl]ethanone
CID 160511848
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304201
2-[6-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-5-fluoro-2-pyridinyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 158895356
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
1-[5-(4-aminobutyl)pyrazin-2-yl]-2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]ethanone
CID 160999318
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-(5-pentylpyrazin-2-yl)ethanone
CID 147418935
2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448560
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 161160531
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-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone
CID 159565432

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone (CID 161183524) is 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone is [C-]#[N+]c1ccc(C(=O)Cc2cccc([C@@]3(C)N=C(N)S[C@H](C)[C@@H]3F)c2)nc1.
What is the InChIKey of 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
The InChIKey is USUCFTLYUOOTSG-CCMJGWDWSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-12-18(21)20(2,25-19(22)27-12)14-6-4-5-13(9-14)10-17(26)16-8-7-15(23-3)11-24-16/h4-9,11-12,18H,10H2,1-2H3,(H2,22,25)/t12-,18+,20-/m1/s1.
What are the key properties of 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone?
2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone has a molecular weight of 382.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-isocyano-2-pyridinyl)ethanone is sourced from PubChem (CID 161183524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).