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

C20H20F3N3O3S — CID 89094861

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cc3F)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20F3N3O3S/c1-19(2)18(24)26-20(3,10-30(19,28)29)14-9-12(5-7-15(14)22)25-17(27)13-6-4-11(21)8-16(13)23/h4-9H,10H2,1-3H3,(H2,24,26)(H,25,27)/t20-/m0/s1
InChIKeySKJAYJDIZAUBDV-FQEVSTJZSA-N
MW439.46 g/mol
LogP3.14
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide (PubChem CID 89094861) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 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]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide
PubChem CID89094861
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cc3F)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20F3N3O3S/c1-19(2)18(24)26-20(3,10-30(19,28)29)14-9-12(5-7-15(14)22)25-17(27)13-6-4-11(21)8-16(13)23/h4-9H,10H2,1-3H3,(H2,24,26)(H,25,27)/t20-/m0/s1
InChIKeySKJAYJDIZAUBDV-FQEVSTJZSA-N
XLogP3.14
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide (CID 89094861) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide.
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]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cc3F)ccc2F)CS1(=O)=O.
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]-2,4-difluorobenzamide?
The InChIKey is SKJAYJDIZAUBDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-19(2)18(24)26-20(3,10-30(19,28)29)14-9-12(5-7-15(14)22)25-17(27)13-6-4-11(21)8-16(13)23/h4-9H,10H2,1-3H3,(H2,24,26)(H,25,27)/t20-/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]-2,4-difluorobenzamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide has a molecular weight of 439.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2,4-difluorobenzamide is sourced from PubChem (CID 89094861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).