N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide

C17H17BrN4OS — CID 155903124

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CCSC(N)=N1
InChIInChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
InChIKeyFSIYTVBWWROBPT-KRWDZBQOSA-N
MW405.32 g/mol
LogP3.76
Rot. Bonds3

About N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide (PubChem CID 155903124) has the molecular formula C17H17BrN4OS and a molecular weight of 405.32 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide
PubChem CID155903124
Molecular FormulaC17H17BrN4OS
Molecular Weight405.32 g/mol
Exact Mass404.03
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CCSC(N)=N1
InChIInChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
InChIKeyFSIYTVBWWROBPT-KRWDZBQOSA-N
XLogP3.76
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide with MolForge

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Related Compounds

Verubecestat
CID 51352361
Atabecestat
CID 68254185
Example 1 (WO2011029803)
CID 50938551
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromopyridine-2-carboxamide
CID 50913659
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 25115954
N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]phenyl]-5-cyanopyridine-2-carboxamide
CID 71183876
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118441141
Pmid21907142CJ
CID 16058767
N-[3-(3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 71720622
N-[3-[(4S)-2-amino-4-(fluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 164624547
N-[3-[(4aR,7aS)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 44198935
N-[3-[(4S)-2-amino-4-methyl-6-methylidene-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 44547856

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide (CID 155903124) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide is C[C@@]1(c2cccc(NC(=O)c3ccc(Br)cn3)c2)CCSC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide?
The InChIKey is FSIYTVBWWROBPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide has a molecular weight of 405.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromopyridine-2-carboxamide is sourced from PubChem (CID 155903124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).