N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C19H21FN4O4S — CID 123782506

IUPACN-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)CS(=O)(=O)C(C)C(N)=N3)c2)nc1
InChIInChI=1S/C19H21FN4O4S/c1-11-17(21)24-19(2,10-29(11,26)27)14-8-12(4-6-15(14)20)23-18(25)16-7-5-13(28-3)9-22-16/h4-9,11H,10H2,1-3H3,(H2,21,24)(H,23,25)
InChIKeyNIGZFCOFNCSYTB-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.87
Rot. Bonds4

About N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 123782506) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID123782506
Molecular FormulaC19H21FN4O4S
Molecular Weight420.47 g/mol
Exact Mass420.13
IUPAC NameN-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(C3(C)CS(=O)(=O)C(C)C(N)=N3)c2)nc1
InChIInChI=1S/C19H21FN4O4S/c1-11-17(21)24-19(2,10-29(11,26)27)14-8-12(4-6-15(14)20)23-18(25)16-7-5-13(28-3)9-22-16/h4-9,11H,10H2,1-3H3,(H2,21,24)(H,23,25)
InChIKeyNIGZFCOFNCSYTB-UHFFFAOYSA-N
XLogP1.87
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
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-[(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-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126634016
N-[3-[(2R,5S)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 118326732
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
N-[3-(3,5-diamino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123358742
N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
N-[3-[(7S)-5-amino-2,7-dimethyl-8H-pyrido[4,3-d]pyrimidin-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 118974572
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of 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) is N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc(F)c(C3(C)CS(=O)(=O)C(C)C(N)=N3)c2)nc1.
What is the InChIKey of N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is NIGZFCOFNCSYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4S/c1-11-17(21)24-19(2,10-29(11,26)27)14-8-12(4-6-15(14)20)23-18(25)16-7-5-13(28-3)9-22-16/h4-9,11H,10H2,1-3H3,(H2,21,24)(H,23,25).
What are the key properties of N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123782506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).