(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide

C23H24F2N6OS — CID 126558822

IUPAC(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
SMILESC[C@@H]1[C@@](C)(C(=O)N(C)C)SC(N)=N[C@]1(C)c1cc(/C=C(\F)c2cnc(C#N)cn2)ccc1F
InChIInChI=1S/C23H24F2N6OS/c1-13-22(2,30-21(27)33-23(13,3)20(32)31(4)5)16-8-14(6-7-17(16)24)9-18(25)19-12-28-15(10-26)11-29-19/h6-9,11-13H,1-5H3,(H2,27,30)/b18-9-/t13-,22-,23-/m0/s1
InChIKeyXNMYMVUGYRCLCB-ZUHRAOMKSA-N
MW470.55 g/mol
LogP3.71
Rot. Bonds4

About (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide

(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide (PubChem CID 126558822) has the molecular formula C23H24F2N6OS and a molecular weight of 470.55 g/mol. Its IUPAC name is (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide.

Molecular Properties

Compound Name(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
PubChem CID126558822
Molecular FormulaC23H24F2N6OS
Molecular Weight470.55 g/mol
Exact Mass470.17
IUPAC Name(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
SMILESC[C@@H]1[C@@](C)(C(=O)N(C)C)SC(N)=N[C@]1(C)c1cc(/C=C(\F)c2cnc(C#N)cn2)ccc1F
InChIInChI=1S/C23H24F2N6OS/c1-13-22(2,30-21(27)33-23(13,3)20(32)31(4)5)16-8-14(6-7-17(16)24)9-18(25)19-12-28-15(10-26)11-29-19/h6-9,11-13H,1-5H3,(H2,27,30)/b18-9-/t13-,22-,23-/m0/s1
InChIKeyXNMYMVUGYRCLCB-ZUHRAOMKSA-N
XLogP3.71
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide with MolForge

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Related Compounds

5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S)-3-fluoropyrrolidine-1-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
CID 126524044
5-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile;trifluoromethyl acetate
CID 135285489
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(3-fluoroprop-1-ynyl)pyrazin-2-yl]ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 135285433
(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126557211
3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524759
(1S,5S,6S,7S)-3-amino-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,5,7-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557648
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145
(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
CID 126487995
6-[(Z)-2-[3-[(1S,5S,7S)-3-amino-5,7-dimethyl-1-(pyrrolidine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135303413
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 126557242
(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide;(1S,5S,6S)-3-amino-5-[5-[(Z)-2-[5-(2-cyclopropylethynyl)-2-pyridinyl]-2-fluoroethenyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 161440066
3-amino-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524391

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
The IUPAC name of (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide (CID 126558822) is (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide.
What is the SMILES notation for (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
The canonical SMILES for (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide is C[C@@H]1[C@@](C)(C(=O)N(C)C)SC(N)=N[C@]1(C)c1cc(/C=C(\F)c2cnc(C#N)cn2)ccc1F.
What is the InChIKey of (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
The InChIKey is XNMYMVUGYRCLCB-ZUHRAOMKSA-N. The full InChI is InChI=1S/C23H24F2N6OS/c1-13-22(2,30-21(27)33-23(13,3)20(32)31(4)5)16-8-14(6-7-17(16)24)9-18(25)19-12-28-15(10-26)11-29-19/h6-9,11-13H,1-5H3,(H2,27,30)/b18-9-/t13-,22-,23-/m0/s1.
What are the key properties of (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide?
(4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2-amino-4-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide is sourced from PubChem (CID 126558822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).