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

C20H23FN4O3S — CID 66562668

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)nc1
InChIInChI=1S/C20H23FN4O3S/c1-12-5-8-16(23-10-12)17(26)24-13-6-7-15(21)14(9-13)20(4)11-29(27,28)19(2,3)18(22)25-20/h5-10H,11H2,1-4H3,(H2,22,25)(H,24,26)/t20-/m0/s1
InChIKeyOYKYKQDWTVOZPY-FQEVSTJZSA-N
MW418.49 g/mol
LogP2.56
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide (PubChem CID 66562668) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 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]-5-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
PubChem CID66562668
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)nc1
InChIInChI=1S/C20H23FN4O3S/c1-12-5-8-16(23-10-12)17(26)24-13-6-7-15(21)14(9-13)20(4)11-29(27,28)19(2,3)18(22)25-20/h5-10H,11H2,1-4H3,(H2,22,25)(H,24,26)/t20-/m0/s1
InChIKeyOYKYKQDWTVOZPY-FQEVSTJZSA-N
XLogP2.56
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.56
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]-5-methylpyridine-2-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]-5-methylpyridine-2-carboxamide (CID 66562668) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methylpyridine-2-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]-5-methylpyridine-2-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]-5-methylpyridine-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)nc1.
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]-5-methylpyridine-2-carboxamide?
The InChIKey is OYKYKQDWTVOZPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-12-5-8-16(23-10-12)17(26)24-13-6-7-15(21)14(9-13)20(4)11-29(27,28)19(2,3)18(22)25-20/h5-10H,11H2,1-4H3,(H2,22,25)(H,24,26)/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]-5-methylpyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 2.56, 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]-5-methylpyridine-2-carboxamide is sourced from PubChem (CID 66562668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).