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

C18H21F4N3O3S — CID 89094952

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3(F)F)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C18H21F4N3O3S/c1-16(2)15(23)25-17(3,8-29(16,27)28)11-6-9(7-12(19)13(11)20)24-14(26)10-4-5-18(10,21)22/h6-7,10H,4-5,8H2,1-3H3,(H2,23,25)(H,24,26)/t10?,17-/m0/s1
InChIKeyODFQLKLNTCZZTK-LKDXBUKQSA-N
MW435.44 g/mol
LogP2.73
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide (PubChem CID 89094952) has the molecular formula C18H21F4N3O3S and a molecular weight of 435.44 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]-2,2-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
PubChem CID89094952
Molecular FormulaC18H21F4N3O3S
Molecular Weight435.44 g/mol
Exact Mass435.12
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3(F)F)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C18H21F4N3O3S/c1-16(2)15(23)25-17(3,8-29(16,27)28)11-6-9(7-12(19)13(11)20)24-14(26)10-4-5-18(10,21)22/h6-7,10H,4-5,8H2,1-3H3,(H2,23,25)(H,24,26)/t10?,17-/m0/s1
InChIKeyODFQLKLNTCZZTK-LKDXBUKQSA-N
XLogP2.73
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide with MolForge

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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]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide?
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]-2,2-difluorocyclobutane-1-carboxamide (CID 89094952) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide.
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]-2,2-difluorocyclobutane-1-carboxamide?
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]-2,2-difluorocyclobutane-1-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)C3CCC3(F)F)cc(F)c2F)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]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide?
The InChIKey is ODFQLKLNTCZZTK-LKDXBUKQSA-N. The full InChI is InChI=1S/C18H21F4N3O3S/c1-16(2)15(23)25-17(3,8-29(16,27)28)11-6-9(7-12(19)13(11)20)24-14(26)10-4-5-18(10,21)22/h6-7,10H,4-5,8H2,1-3H3,(H2,23,25)(H,24,26)/t10?,17-/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]-2,2-difluorocyclobutane-1-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 2.73, 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]-4,5-difluorophenyl]-2,2-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 89094952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).