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

C18H23F2N3O3S — CID 89094954

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(F)c(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)CC1
InChIInChI=1S/C18H23F2N3O3S/c1-16(2)14(21)23-18(4,9-27(16,25)26)11-7-10(8-12(19)13(11)20)22-15(24)17(3)5-6-17/h7-8H,5-6,9H2,1-4H3,(H2,21,23)(H,22,24)/t18-/m0/s1
InChIKeyDBIGIUKPZQRNDS-SFHVURJKSA-N
MW399.46 g/mol
LogP2.48
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 89094954) has the molecular formula C18H23F2N3O3S and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-methylcyclopropane-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]-1-methylcyclopropane-1-carboxamide
PubChem CID89094954
Molecular FormulaC18H23F2N3O3S
Molecular Weight399.46 g/mol
Exact Mass399.14
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(F)c(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)CC1
InChIInChI=1S/C18H23F2N3O3S/c1-16(2)14(21)23-18(4,9-27(16,25)26)11-7-10(8-12(19)13(11)20)22-15(24)17(3)5-6-17/h7-8H,5-6,9H2,1-4H3,(H2,21,23)(H,22,24)/t18-/m0/s1
InChIKeyDBIGIUKPZQRNDS-SFHVURJKSA-N
XLogP2.48
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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-[(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-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2,4-difluorobenzamide
CID 89094861
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]-4,5-difluorophenyl]-1-methylcyclopropane-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]-1-methylcyclopropane-1-carboxamide (CID 89094954) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-methylcyclopropane-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]-1-methylcyclopropane-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]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2cc(F)c(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)CC1.
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]-1-methylcyclopropane-1-carboxamide?
The InChIKey is DBIGIUKPZQRNDS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23F2N3O3S/c1-16(2)14(21)23-18(4,9-27(16,25)26)11-7-10(8-12(19)13(11)20)22-15(24)17(3)5-6-17/h7-8H,5-6,9H2,1-4H3,(H2,21,23)(H,22,24)/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]-4,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.48, 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]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 89094954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).