N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide

C16H21F2N3O4S — CID 66563057

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(F)c(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C16H21F2N3O4S/c1-15(2)14(19)21-16(3,8-26(15,23)24)10-5-9(6-11(17)13(10)18)20-12(22)7-25-4/h5-6H,7-8H2,1-4H3,(H2,19,21)(H,20,22)/t16-/m0/s1
InChIKeyMOQYEOMDROTSCP-INIZCTEOSA-N
MW389.42 g/mol
LogP1.33
Rot. Bonds4

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide (PubChem CID 66563057) has the molecular formula C16H21F2N3O4S and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide
PubChem CID66563057
Molecular FormulaC16H21F2N3O4S
Molecular Weight389.42 g/mol
Exact Mass389.12
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(F)c(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C16H21F2N3O4S/c1-15(2)14(19)21-16(3,8-26(15,23)24)10-5-9(6-11(17)13(10)18)20-12(22)7-25-4/h5-6H,7-8H2,1-4H3,(H2,19,21)(H,20,22)/t16-/m0/s1
InChIKeyMOQYEOMDROTSCP-INIZCTEOSA-N
XLogP1.33
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1-cyanocyclopropane-1-carboxamide
CID 66562862
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]cyclobutanecarboxamide
CID 66562866
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-fluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
CID 66562959
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide?
The IUPAC name of 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) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(F)c(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide?
The InChIKey is MOQYEOMDROTSCP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21F2N3O4S/c1-15(2)14(19)21-16(3,8-26(15,23)24)10-5-9(6-11(17)13(10)18)20-12(22)7-25-4/h5-6H,7-8H2,1-4H3,(H2,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide has a molecular weight of 389.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 66563057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).