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]-2,2-difluoroacetamide

C16H18F3N3O4S — CID 76901923

IUPACN-[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]-2,2-difluoroacetamide
SMILESCC1(C)C(N)=N[C@@]2(c3cc(NC(=O)C(F)F)ccc3F)COC[C@H]2S1(=O)=O
InChIInChI=1S/C16H18F3N3O4S/c1-15(2)14(20)22-16(7-26-6-11(16)27(15,24)25)9-5-8(3-4-10(9)17)21-13(23)12(18)19/h3-5,11-12H,6-7H2,1-2H3,(H2,20,22)(H,21,23)/t11-,16-/m1/s1
InChIKeyOLHNQUAKOSLLLA-BDJLRTHQSA-N
MW405.40 g/mol
LogP1.19
Rot. Bonds3

About 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]-2,2-difluoroacetamide

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]-2,2-difluoroacetamide (PubChem CID 76901923) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is 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]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[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]-2,2-difluoroacetamide
PubChem CID76901923
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC NameN-[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]-2,2-difluoroacetamide
SMILESCC1(C)C(N)=N[C@@]2(c3cc(NC(=O)C(F)F)ccc3F)COC[C@H]2S1(=O)=O
InChIInChI=1S/C16H18F3N3O4S/c1-15(2)14(20)22-16(7-26-6-11(16)27(15,24)25)9-5-8(3-4-10(9)17)21-13(23)12(18)19/h3-5,11-12H,6-7H2,1-2H3,(H2,20,22)(H,21,23)/t11-,16-/m1/s1
InChIKeyOLHNQUAKOSLLLA-BDJLRTHQSA-N
XLogP1.19
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]-2,2-difluoroacetamide with MolForge

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Related Compounds

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
CID 66562861
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoropropanamide
CID 66562863
(2R)-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]oxolane-2-carboxamide
CID 66562864
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide
CID 66562957
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 66562958
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide
CID 66563057
(2R)-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]oxolane-2-carboxamide
CID 66563058
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-methoxyacetamide
CID 76901922
(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
(2S)-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 76901925
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
CID 89095159
N-[3-[(5R,8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]propanamide
CID 90289759

Frequently Asked Questions

What is the IUPAC name of 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]-2,2-difluoroacetamide?
The IUPAC name of 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]-2,2-difluoroacetamide (CID 76901923) is 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]-2,2-difluoroacetamide.
What is the SMILES notation for 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]-2,2-difluoroacetamide?
The canonical SMILES for 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]-2,2-difluoroacetamide is CC1(C)C(N)=N[C@@]2(c3cc(NC(=O)C(F)F)ccc3F)COC[C@H]2S1(=O)=O.
What is the InChIKey of 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]-2,2-difluoroacetamide?
The InChIKey is OLHNQUAKOSLLLA-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-15(2)14(20)22-16(7-26-6-11(16)27(15,24)25)9-5-8(3-4-10(9)17)21-13(23)12(18)19/h3-5,11-12H,6-7H2,1-2H3,(H2,20,22)(H,21,23)/t11-,16-/m1/s1.
What are the key properties of 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]-2,2-difluoroacetamide?
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]-2,2-difluoroacetamide has a molecular weight of 405.40 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2,2-difluoroacetamide is sourced from PubChem (CID 76901923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).