N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide

C23H28FN5O3S — CID 130435202

IUPACN-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide
SMILESC=C[C@@H](C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[C@](C)(COC)SC(N)=N3)c2)cn1
InChIInChI=1S/C23H28FN5O3S/c1-6-14(2)32-19-11-26-18(10-27-19)20(30)28-15-7-8-17(24)16(9-15)23(4)12-22(3,13-31-5)33-21(25)29-23/h6-11,14H,1,12-13H2,2-5H3,(H2,25,29)(H,28,30)/t14-,22-,23+/m1/s1
InChIKeyYGEIQCYIPSEUJZ-AUDZJJNUSA-N
MW473.57 g/mol
LogP3.89
Rot. Bonds8

About N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide (PubChem CID 130435202) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide
PubChem CID130435202
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC NameN-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide
SMILESC=C[C@@H](C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[C@](C)(COC)SC(N)=N3)c2)cn1
InChIInChI=1S/C23H28FN5O3S/c1-6-14(2)32-19-11-26-18(10-27-19)20(30)28-15-7-8-17(24)16(9-15)23(4)12-22(3,13-31-5)33-21(25)29-23/h6-11,14H,1,12-13H2,2-5H3,(H2,25,29)(H,28,30)/t14-,22-,23+/m1/s1
InChIKeyYGEIQCYIPSEUJZ-AUDZJJNUSA-N
XLogP3.89
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 126488639
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488561
N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 78166631
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide
CID 126488665
(4S,6R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1,1,1-trifluoropropan-2-yloxy)pyrazin-2-yl]ethenyl]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 135303660
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-1-methoxypropan-2-yl]oxypyrazine-2-carboxamide
CID 118866243
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxypyrazine-2-carboxamide
CID 118866754
(4S,6R)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488419
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118866937
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
CID 126488666
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(oxetan-2-ylmethoxy)pyrazine-2-carboxamide
CID 59250583

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide (CID 130435202) is N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide is C=C[C@@H](C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[C@](C)(COC)SC(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide?
The InChIKey is YGEIQCYIPSEUJZ-AUDZJJNUSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-6-14(2)32-19-11-26-18(10-27-19)20(30)28-15-7-8-17(24)16(9-15)23(4)12-22(3,13-31-5)33-21(25)29-23/h6-11,14H,1,12-13H2,2-5H3,(H2,25,29)(H,28,30)/t14-,22-,23+/m1/s1.
What are the key properties of N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide?
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[(2R)-but-3-en-2-yl]oxypyrazine-2-carboxamide is sourced from PubChem (CID 130435202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).