N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide

C17H16BrN5OS2 — CID 134263428

IUPACN-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide
SMILESO=C(Nc1ccsc1Br)c1csc2ncc(N3C[C@H]4CC[C@@H]3CN4)nc12
InChIInChI=1S/C17H16BrN5OS2/c18-15-12(3-4-25-15)21-16(24)11-8-26-17-14(11)22-13(6-20-17)23-7-9-1-2-10(23)5-19-9/h3-4,6,8-10,19H,1-2,5,7H2,(H,21,24)/t9-,10-/m1/s1
InChIKeyCJWNQWYKXGOJJA-NXEZZACHSA-N
MW450.39 g/mol
LogP3.71
Rot. Bonds3

About N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide

N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide (PubChem CID 134263428) has the molecular formula C17H16BrN5OS2 and a molecular weight of 450.39 g/mol. Its IUPAC name is N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide
PubChem CID134263428
Molecular FormulaC17H16BrN5OS2
Molecular Weight450.39 g/mol
Exact Mass449.00
IUPAC NameN-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide
SMILESO=C(Nc1ccsc1Br)c1csc2ncc(N3C[C@H]4CC[C@@H]3CN4)nc12
InChIInChI=1S/C17H16BrN5OS2/c18-15-12(3-4-25-15)21-16(24)11-8-26-17-14(11)22-13(6-20-17)23-7-9-1-2-10(23)5-19-9/h3-4,6,8-10,19H,1-2,5,7H2,(H,21,24)/t9-,10-/m1/s1
InChIKeyCJWNQWYKXGOJJA-NXEZZACHSA-N
XLogP3.71
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide with MolForge

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Related Compounds

2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263347
2-[(1R,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[2-(difluoromethyl)phenyl]thieno[2,3-b]pyrazine-7-carboxamide
CID 140844654
2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263403
N-[(3E,5E)-5-bromohepta-1,3,5-trien-4-yl]-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)thieno[2,3-b]pyrazine-7-carboxamide;3,3-difluorobutan-2-one
CID 145153462
N-(2-bromophenyl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516623
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[4-(difluoromethyl)thiophen-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516677
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516595
N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263144
N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262286
N-(2-cyanophenyl)-2-piperazin-1-ylthieno[2,3-b]pyrazine-7-carboxamide
CID 122515314
5-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[1-(difluoromethyl)-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516666
N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
CID 145153286

Frequently Asked Questions

What is the IUPAC name of N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide (CID 134263428) is N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide is O=C(Nc1ccsc1Br)c1csc2ncc(N3C[C@H]4CC[C@@H]3CN4)nc12.
What is the InChIKey of N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CJWNQWYKXGOJJA-NXEZZACHSA-N. The full InChI is InChI=1S/C17H16BrN5OS2/c18-15-12(3-4-25-15)21-16(24)11-8-26-17-14(11)22-13(6-20-17)23-7-9-1-2-10(23)5-19-9/h3-4,6,8-10,19H,1-2,5,7H2,(H,21,24)/t9-,10-/m1/s1.
What are the key properties of N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide?
N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 134263428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).