N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

C22H26FN5O4S — CID 89095060

IUPACN-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C4CCC4)C(N)=N3)c2)cn1
InChIInChI=1S/C22H26FN5O4S/c1-21(12-33(30,31)22(2,20(24)28-21)13-5-4-6-13)15-9-14(7-8-16(15)23)27-19(29)17-10-26-18(32-3)11-25-17/h7-11,13H,4-6,12H2,1-3H3,(H2,24,28)(H,27,29)/t21-,22-/m0/s1
InChIKeyYZOGZKNAXGTHLN-VXKWHMMOSA-N
MW475.55 g/mol
LogP2.44
Rot. Bonds5

About N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 89095060) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID89095060
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC NameN-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C4CCC4)C(N)=N3)c2)cn1
InChIInChI=1S/C22H26FN5O4S/c1-21(12-33(30,31)22(2,20(24)28-21)13-5-4-6-13)15-9-14(7-8-16(15)23)27-19(29)17-10-26-18(32-3)11-25-17/h7-11,13H,4-6,12H2,1-3H3,(H2,24,28)(H,27,29)/t21-,22-/m0/s1
InChIKeyYZOGZKNAXGTHLN-VXKWHMMOSA-N
XLogP2.44
TPSA136.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(3R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66563272
N-[3-[(3R,6S)-5-amino-6-(4-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66562467
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118661953
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89094924
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89095045
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122512657
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 89095060) is N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(C4CCC4)C(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is YZOGZKNAXGTHLN-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-21(12-33(30,31)22(2,20(24)28-21)13-5-4-6-13)15-9-14(7-8-16(15)23)27-19(29)17-10-26-18(32-3)11-25-17/h7-11,13H,4-6,12H2,1-3H3,(H2,24,28)(H,27,29)/t21-,22-/m0/s1.
What are the key properties of N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,6S)-5-amino-6-cyclobutyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 89095060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).