N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C19H16FN5OS — CID 44547856

IUPACN-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC=C1C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C19H16FN5OS/c1-11-8-19(2,25-18(22)27-11)14-7-13(4-5-15(14)20)24-17(26)16-6-3-12(9-21)10-23-16/h3-7,10H,1,8H2,2H3,(H2,22,25)(H,24,26)/t19-/m0/s1
InChIKeyQQOKHWYWSYNBSI-IBGZPJMESA-N
MW381.44 g/mol
LogP3.53
Rot. Bonds3

About N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 44547856) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID44547856
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC=C1C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C19H16FN5OS/c1-11-8-19(2,25-18(22)27-11)14-7-13(4-5-15(14)20)24-17(26)16-6-3-12(9-21)10-23-16/h3-7,10H,1,8H2,2H3,(H2,22,25)(H,24,26)/t19-/m0/s1
InChIKeyQQOKHWYWSYNBSI-IBGZPJMESA-N
XLogP3.53
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Verubecestat
CID 51352361
Atabecestat
CID 68254185
N-[3-[(4r)-2-Azanylidene-5,5-Bis(Fluoranyl)-4-Methyl-1,3-Oxazinan-4-Yl]-4-Fluoranyl-Phenyl]-5-Cyano-Pyridine-2-Carboxamide
CID 53241828
N-{3-[(4r,5r)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558601
Oxazine 89
CID 71305058
Example 1 (WO2011029803)
CID 50938551
N-{3-[(4s,5r)-2-Amino-5-Fluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66559017
N-{3-[(4s)-2-Amino-4-(Difluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112763
N-{3-[(4s)-2-Amino-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 53241445
N-{3-[(4r,5s)-2-Amino-5-Fluoro-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 66558858
N-{3-[(4s)-2-Amino-5,5-Difluoro-4-(Fluoromethyl)-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 71112644
example 2 [WO2013004676]
CID 71202307

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 44547856) is N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C=C1C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is QQOKHWYWSYNBSI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16FN5OS/c1-11-8-19(2,25-18(22)27-11)14-7-13(4-5-15(14)20)24-17(26)16-6-3-12(9-21)10-23-16/h3-7,10H,1,8H2,2H3,(H2,22,25)(H,24,26)/t19-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 44547856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).