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

C21H22ClFN4O4S — CID 123749121

IUPACN-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide
SMILESCCc1cc(Cl)ccc1C(=O)Nc1ccc(F)c(C23COCC2S(=O)(=O)N(C)C(N)=N3)c1
InChIInChI=1S/C21H22ClFN4O4S/c1-3-12-8-13(22)4-6-15(12)19(28)25-14-5-7-17(23)16(9-14)21-11-31-10-18(21)32(29,30)27(2)20(24)26-21/h4-9,18H,3,10-11H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyXRNDREXJXKKHPK-UHFFFAOYSA-N
MW480.95 g/mol
LogP2.48
Rot. Bonds4

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

N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide (PubChem CID 123749121) has the molecular formula C21H22ClFN4O4S and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide.

Molecular Properties

Compound NameN-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide
PubChem CID123749121
Molecular FormulaC21H22ClFN4O4S
Molecular Weight480.95 g/mol
Exact Mass480.10
IUPAC NameN-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide
SMILESCCc1cc(Cl)ccc1C(=O)Nc1ccc(F)c(C23COCC2S(=O)(=O)N(C)C(N)=N3)c1
InChIInChI=1S/C21H22ClFN4O4S/c1-3-12-8-13(22)4-6-15(12)19(28)25-14-5-7-17(23)16(9-14)21-11-31-10-18(21)32(29,30)27(2)20(24)26-21/h4-9,18H,3,10-11H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyXRNDREXJXKKHPK-UHFFFAOYSA-N
XLogP2.48
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[3-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89036616
[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluoroanilino]-(5-fluoro-2-pyridinyl)methanol
CID 123677529
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249
N-[3-(6-acetyl-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077554
N-[3-[(4aS)-3-amino-2-methyl-1,1,6-trioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 138722346
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 71468771
N-[3-[(4aS,7R,7aS)-3-amino-7-(fluoromethyl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 71468896
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 129202107
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-isocyano-3-methylpyridine-2-carboxamide
CID 123741688
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide?
The IUPAC name of N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide (CID 123749121) is N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide.
What is the SMILES notation for N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide?
The canonical SMILES for N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide is CCc1cc(Cl)ccc1C(=O)Nc1ccc(F)c(C23COCC2S(=O)(=O)N(C)C(N)=N3)c1.
What is the InChIKey of N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide?
The InChIKey is XRNDREXJXKKHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S/c1-3-12-8-13(22)4-6-15(12)19(28)25-14-5-7-17(23)16(9-14)21-11-31-10-18(21)32(29,30)27(2)20(24)26-21/h4-9,18H,3,10-11H2,1-2H3,(H2,24,26)(H,25,28).
What are the key properties of N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide?
N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide has a molecular weight of 480.95 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-4-chloro-2-ethylbenzamide is sourced from PubChem (CID 123749121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).