N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C18H16FN5O3S — CID 72548198

IUPACN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)CC(N)=N1
InChIInChI=1S/C18H16FN5O3S/c1-18(10-28(26,27)9-16(21)24-18)13-6-12(3-4-14(13)19)23-17(25)15-5-2-11(7-20)8-22-15/h2-6,8H,9-10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyRGEUASSNKIFBFX-SFHVURJKSA-N
MW401.42 g/mol
LogP1.35
Rot. Bonds3

About N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 72548198) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID72548198
Molecular FormulaC18H16FN5O3S
Molecular Weight401.42 g/mol
Exact Mass401.10
IUPAC NameN-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)CC(N)=N1
InChIInChI=1S/C18H16FN5O3S/c1-18(10-28(26,27)9-16(21)24-18)13-6-12(3-4-14(13)19)23-17(25)15-5-2-11(7-20)8-22-15/h2-6,8H,9-10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
InChIKeyRGEUASSNKIFBFX-SFHVURJKSA-N
XLogP1.35
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199
N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126723414
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1H-pyrazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53262140
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6-oxo-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67235585
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(6S)-2-amino-6-(difluoromethyl)-5,5-difluoro-3,4-dihydropyridin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 121317086
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 57495992
N-[3-[(4R,6S)-2-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118513501
5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 72548198) is N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)CC(N)=N1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is RGEUASSNKIFBFX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16FN5O3S/c1-18(10-28(26,27)9-16(21)24-18)13-6-12(3-4-14(13)19)23-17(25)15-5-2-11(7-20)8-22-15/h2-6,8H,9-10H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 401.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 72548198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).