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

C18H24FN3O4S — CID 66562861

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)COC1
InChIInChI=1S/C18H24FN3O4S/c1-16(2)14(20)22-18(4,10-27(16,24)25)12-7-11(5-6-13(12)19)21-15(23)17(3)8-26-9-17/h5-7H,8-10H2,1-4H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyVEXWTINZVXKXBZ-SFHVURJKSA-N
MW397.47 g/mol
LogP1.58
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide (PubChem CID 66562861) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 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]-3-methyloxetane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
PubChem CID66562861
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide
SMILESCC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)COC1
InChIInChI=1S/C18H24FN3O4S/c1-16(2)14(20)22-18(4,10-27(16,24)25)12-7-11(5-6-13(12)19)21-15(23)17(3)8-26-9-17/h5-7H,8-10H2,1-4H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyVEXWTINZVXKXBZ-SFHVURJKSA-N
XLogP1.58
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.58
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]-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
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
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
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
N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1lambda6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
CID 85472573
N-[3-[(3R)-5-amino-3,9-dimethyl-1,1-dioxo-1lambda6-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-2-methoxyacetamide
CID 85472574
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]propanamide
CID 89094874
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-cyclopropylacetamide
CID 89094879

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]-3-methyloxetane-3-carboxamide?
The IUPAC name of 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) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-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-fluorophenyl]-3-methyloxetane-3-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide is CC1(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)COC1.
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]-3-methyloxetane-3-carboxamide?
The InChIKey is VEXWTINZVXKXBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-16(2)14(20)22-18(4,10-27(16,24)25)12-7-11(5-6-13(12)19)21-15(23)17(3)8-26-9-17/h5-7H,8-10H2,1-4H3,(H2,20,22)(H,21,23)/t18-/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]-3-methyloxetane-3-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3-methyloxetane-3-carboxamide has a molecular weight of 397.47 g/mol, XLogP of 1.58, 3 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]-3-methyloxetane-3-carboxamide is sourced from PubChem (CID 66562861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).