N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide

C18H19F2N5O7S — CID 90295015

IUPACN-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C(O)(O)O)C(N)=N3)c2)nc1
InChIInChI=1S/C18H19F2N5O7S/c1-17(8-33(30,31)25(16(21)24-17)18(27,28)29)11-5-9(6-12(19)14(11)20)23-15(26)13-4-3-10(32-2)7-22-13/h3-7,27-29H,8H2,1-2H3,(H2,21,24)(H,23,26)/t17-/m0/s1
InChIKeyVJVSKTOEXZWRST-KRWDZBQOSA-N
MW487.44 g/mol
LogP-0.62
Rot. Bonds5

About N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 90295015) has the molecular formula C18H19F2N5O7S and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID90295015
Molecular FormulaC18H19F2N5O7S
Molecular Weight487.44 g/mol
Exact Mass487.10
IUPAC NameN-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C(O)(O)O)C(N)=N3)c2)nc1
InChIInChI=1S/C18H19F2N5O7S/c1-17(8-33(30,31)25(16(21)24-17)18(27,28)29)11-5-9(6-12(19)14(11)20)23-15(26)13-4-3-10(32-2)7-22-13/h3-7,27-29H,8H2,1-2H3,(H2,21,24)(H,23,26)/t17-/m0/s1
InChIKeyVJVSKTOEXZWRST-KRWDZBQOSA-N
XLogP-0.62
TPSA187.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
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
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4,5-difluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 123325978
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-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126634332
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide;bis(N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide)
CID 158158678
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-5-chloro-4-fluorophenyl]-3-fluoro-5-(trideuteriomethoxy)pyridine-2-carboxamide
CID 88594227
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-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
CID 88594175
N-[3-[(7R)-9-amino-7-methyl-2-(4-nitrophenyl)-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 91869946

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide (CID 90295015) is N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)CS(=O)(=O)N(C(O)(O)O)C(N)=N3)c2)nc1.
What is the InChIKey of N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is VJVSKTOEXZWRST-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19F2N5O7S/c1-17(8-33(30,31)25(16(21)24-17)18(27,28)29)11-5-9(6-12(19)14(11)20)23-15(26)13-4-3-10(32-2)7-22-13/h3-7,27-29H,8H2,1-2H3,(H2,21,24)(H,23,26)/t17-/m0/s1.
What are the key properties of N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 487.44 g/mol, XLogP of -0.62, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trihydroxymethyl)-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 90295015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).