N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide

C19H16BrN5O2S — CID 123297428

IUPACN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc(Br)cn2)cc1[C@@]12N=C(N)SC[C@@H]1CCO2
InChIInChI=1S/C19H16BrN5O2S/c20-13-2-4-16(23-9-13)17(26)24-14-3-1-11(8-21)15(7-14)19-12(5-6-27-19)10-28-18(22)25-19/h1-4,7,9,12H,5-6,10H2,(H2,22,25)(H,24,26)/t12-,19+/m0/s1
InChIKeyWAQZLXCIXWSZEA-HXPMCKFVSA-N
MW458.34 g/mol
LogP3.22
Rot. Bonds3

About N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide

N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide (PubChem CID 123297428) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide
PubChem CID123297428
Molecular FormulaC19H16BrN5O2S
Molecular Weight458.34 g/mol
Exact Mass457.02
IUPAC NameN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc(Br)cn2)cc1[C@@]12N=C(N)SC[C@@H]1CCO2
InChIInChI=1S/C19H16BrN5O2S/c20-13-2-4-16(23-9-13)17(26)24-14-3-1-11(8-21)15(7-14)19-12(5-6-27-19)10-28-18(22)25-19/h1-4,7,9,12H,5-6,10H2,(H2,22,25)(H,24,26)/t12-,19+/m0/s1
InChIKeyWAQZLXCIXWSZEA-HXPMCKFVSA-N
XLogP3.22
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 86762161
N-[5-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)thiophen-3-yl]-5-cyanopyridine-2-carboxamide
CID 68587009
N-[3-[(6R,8aS)-2-amino-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118033381
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942361
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 86762787
N-[3-[(4aS,5S,8aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 45279684
N-[3-[(4aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67217181
N-(2'-aminospiro[2,3-dihydrochromene-4,4'-5H-1,3-thiazole]-6-yl)-5-(cyanomethyl)pyridine-2-carboxamide
CID 166069660
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070
N-(3-amino-4-methylphenyl)-5-bromopyridine-2-carboxamide
CID 62958589

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide (CID 123297428) is N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide is N#Cc1ccc(NC(=O)c2ccc(Br)cn2)cc1[C@@]12N=C(N)SC[C@@H]1CCO2.
What is the InChIKey of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide?
The InChIKey is WAQZLXCIXWSZEA-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c20-13-2-4-16(23-9-13)17(26)24-14-3-1-11(8-21)15(7-14)19-12(5-6-27-19)10-28-18(22)25-19/h1-4,7,9,12H,5-6,10H2,(H2,22,25)(H,24,26)/t12-,19+/m0/s1.
What are the key properties of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide?
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide has a molecular weight of 458.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-cyanophenyl]-5-bromopyridine-2-carboxamide is sourced from PubChem (CID 123297428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).