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

C16H22FN3O4S — CID 66562957

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C16H22FN3O4S/c1-15(2)14(18)20-16(3,9-25(15,22)23)11-7-10(5-6-12(11)17)19-13(21)8-24-4/h5-7H,8-9H2,1-4H3,(H2,18,20)(H,19,21)/t16-/m0/s1
InChIKeyKTRWPFQZWIRZRO-INIZCTEOSA-N
MW371.43 g/mol
LogP1.19
Rot. Bonds4

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide (PubChem CID 66562957) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 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-fluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide
PubChem CID66562957
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)C(C)(C)C(N)=N2)c1
InChIInChI=1S/C16H22FN3O4S/c1-15(2)14(18)20-16(3,9-25(15,22)23)11-7-10(5-6-12(11)17)19-13(21)8-24-4/h5-7H,8-9H2,1-4H3,(H2,18,20)(H,19,21)/t16-/m0/s1
InChIKeyKTRWPFQZWIRZRO-INIZCTEOSA-N
XLogP1.19
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-fluorophenyl]-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-fluorophenyl]-2-methoxyacetamide (CID 66562957) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-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-fluorophenyl]-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-fluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(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-fluorophenyl]-2-methoxyacetamide?
The InChIKey is KTRWPFQZWIRZRO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-15(2)14(18)20-16(3,9-25(15,22)23)11-7-10(5-6-12(11)17)19-13(21)8-24-4/h5-7H,8-9H2,1-4H3,(H2,18,20)(H,19,21)/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-fluorophenyl]-2-methoxyacetamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide has a molecular weight of 371.43 g/mol, XLogP of 1.19, 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-fluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 66562957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).