N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C19H20FN5O5S — CID 71467931

IUPACN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@@]34COC[C@@H]3S(=O)(=O)N(C)C(N)=N4)c2)nc1
InChIInChI=1S/C19H20FN5O5S/c1-25-18(21)24-19(10-30-9-16(19)31(25,27)28)13-7-11(3-5-14(13)20)23-17(26)15-6-4-12(29-2)8-22-15/h3-8,16H,9-10H2,1-2H3,(H2,21,24)(H,23,26)/t16-,19-/m0/s1
InChIKeyDKOVCLRDSGGWRB-LPHOPBHVSA-N
MW449.46 g/mol
LogP0.67
Rot. Bonds4

About N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 71467931) has the molecular formula C19H20FN5O5S and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID71467931
Molecular FormulaC19H20FN5O5S
Molecular Weight449.46 g/mol
Exact Mass449.12
IUPAC NameN-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@@]34COC[C@@H]3S(=O)(=O)N(C)C(N)=N4)c2)nc1
InChIInChI=1S/C19H20FN5O5S/c1-25-18(21)24-19(10-30-9-16(19)31(25,27)28)13-7-11(3-5-14(13)20)23-17(26)15-6-4-12(29-2)8-22-15/h3-8,16H,9-10H2,1-2H3,(H2,21,24)(H,23,26)/t16-,19-/m0/s1
InChIKeyDKOVCLRDSGGWRB-LPHOPBHVSA-N
XLogP0.67
TPSA136.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 156612914
N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
CID 162366968
US9605007, Comparator 3
CID 118441559
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyridine-2-carboxamide
CID 118885049
US10238743, Example 5
CID 121264059
US10238743, Example 16
CID 121264098
5-Ethoxy-Pyridine-2-Carboxylic Acid [3-((R)-2-Amino-5,5-Difluoro-4-Methyl-5,6-Dihydro-4h-[1,3]oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide
CID 71305034
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155517833
N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 155537873
CID 53240812
CID 53240812
CID 53241933
CID 53241933
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(difluoromethoxy)picolinamide
CID 86762164

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 71467931) is N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc(F)c([C@@]34COC[C@@H]3S(=O)(=O)N(C)C(N)=N4)c2)nc1.
What is the InChIKey of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is DKOVCLRDSGGWRB-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H20FN5O5S/c1-25-18(21)24-19(10-30-9-16(19)31(25,27)28)13-7-11(3-5-14(13)20)23-17(26)15-6-4-12(29-2)8-22-15/h3-8,16H,9-10H2,1-2H3,(H2,21,24)(H,23,26)/t16-,19-/m0/s1.
What are the key properties of N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 71467931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).