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

C18H15F2N5OS — CID 164624547

IUPACN-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)CCSC(N)=N3)c2)nc1
InChIInChI=1S/C18H15F2N5OS/c19-10-18(5-6-27-17(22)25-18)13-7-12(2-3-14(13)20)24-16(26)15-4-1-11(8-21)9-23-15/h1-4,7,9H,5-6,10H2,(H2,22,25)(H,24,26)/t18-/m1/s1
InChIKeyPZRNJYQTIQFCMR-GOSISDBHSA-N
MW387.42 g/mol
LogP2.96
Rot. Bonds4

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

N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 164624547) has the molecular formula C18H15F2N5OS and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID164624547
Molecular FormulaC18H15F2N5OS
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC NameN-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)CCSC(N)=N3)c2)nc1
InChIInChI=1S/C18H15F2N5OS/c19-10-18(5-6-27-17(22)25-18)13-7-12(2-3-14(13)20)24-16(26)15-4-1-11(8-21)9-23-15/h1-4,7,9H,5-6,10H2,(H2,22,25)(H,24,26)/t18-/m1/s1
InChIKeyPZRNJYQTIQFCMR-GOSISDBHSA-N
XLogP2.96
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Verubecestat
CID 51352361
Atabecestat
CID 68254185
Ly-2886721
CID 49837968
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 164624547) is N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)CCSC(N)=N3)c2)nc1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is PZRNJYQTIQFCMR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H15F2N5OS/c19-10-18(5-6-27-17(22)25-18)13-7-12(2-3-14(13)20)24-16(26)15-4-1-11(8-21)9-23-15/h1-4,7,9H,5-6,10H2,(H2,22,25)(H,24,26)/t18-/m1/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 2.96, 4 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-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 164624547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).