(2R)-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]-2-methoxypropanamide

C18H24FN3O5S — CID 76901924

IUPAC(2R)-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]-2-methoxypropanamide
SMILESCO[C@H](C)C(=O)Nc1ccc(F)c([C@]23COC[C@H]2S(=O)(=O)C(C)(C)C(N)=N3)c1
InChIInChI=1S/C18H24FN3O5S/c1-10(26-4)15(23)21-11-5-6-13(19)12(7-11)18-9-27-8-14(18)28(24,25)17(2,3)16(20)22-18/h5-7,10,14H,8-9H2,1-4H3,(H2,20,22)(H,21,23)/t10-,14-,18-/m1/s1
InChIKeyHDZXDROMEIJJHI-MAZCYNQFSA-N
MW413.47 g/mol
LogP0.96
Rot. Bonds4

About (2R)-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]-2-methoxypropanamide

(2R)-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]-2-methoxypropanamide (PubChem CID 76901924) has the molecular formula C18H24FN3O5S and a molecular weight of 413.47 g/mol. Its IUPAC name is (2R)-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]-2-methoxypropanamide.

Molecular Properties

Compound Name(2R)-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]-2-methoxypropanamide
PubChem CID76901924
Molecular FormulaC18H24FN3O5S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name(2R)-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]-2-methoxypropanamide
SMILESCO[C@H](C)C(=O)Nc1ccc(F)c([C@]23COC[C@H]2S(=O)(=O)C(C)(C)C(N)=N3)c1
InChIInChI=1S/C18H24FN3O5S/c1-10(26-4)15(23)21-11-5-6-13(19)12(7-11)18-9-27-8-14(18)28(24,25)17(2,3)16(20)22-18/h5-7,10,14H,8-9H2,1-4H3,(H2,20,22)(H,21,23)/t10-,14-,18-/m1/s1
InChIKeyHDZXDROMEIJJHI-MAZCYNQFSA-N
XLogP0.96
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-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]-2-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]-2-methoxypropanamide?
The IUPAC name of (2R)-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]-2-methoxypropanamide (CID 76901924) is (2R)-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]-2-methoxypropanamide.
What is the SMILES notation for (2R)-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]-2-methoxypropanamide?
The canonical SMILES for (2R)-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]-2-methoxypropanamide is CO[C@H](C)C(=O)Nc1ccc(F)c([C@]23COC[C@H]2S(=O)(=O)C(C)(C)C(N)=N3)c1.
What is the InChIKey of (2R)-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]-2-methoxypropanamide?
The InChIKey is HDZXDROMEIJJHI-MAZCYNQFSA-N. The full InChI is InChI=1S/C18H24FN3O5S/c1-10(26-4)15(23)21-11-5-6-13(19)12(7-11)18-9-27-8-14(18)28(24,25)17(2,3)16(20)22-18/h5-7,10,14H,8-9H2,1-4H3,(H2,20,22)(H,21,23)/t10-,14-,18-/m1/s1.
What are the key properties of (2R)-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]-2-methoxypropanamide?
(2R)-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]-2-methoxypropanamide has a molecular weight of 413.47 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]-2-methoxypropanamide is sourced from PubChem (CID 76901924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).