N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide

C17H18BrN3OS — CID 70026256

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cnc(-c2ccccc2Br)s1
InChIInChI=1S/C17H18BrN3OS/c18-13-4-2-1-3-12(13)17-19-9-15(23-17)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10H2,(H,20,22)/t14-/m0/s1
InChIKeySRZUEWPKJIPTGV-AWEZNQCLSA-N
MW392.32 g/mol
LogP3.40
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 70026256) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide
PubChem CID70026256
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cnc(-c2ccccc2Br)s1
InChIInChI=1S/C17H18BrN3OS/c18-13-4-2-1-3-12(13)17-19-9-15(23-17)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10H2,(H,20,22)/t14-/m0/s1
InChIKeySRZUEWPKJIPTGV-AWEZNQCLSA-N
XLogP3.40
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4R)-1-azabicyclo[2.2.1]heptan-3-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 59113572
2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 70163922
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,5-difluorophenyl)-1,3-thiazole-5-carboxamide
CID 18181077
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-nitrophenyl)thiophene-2-carboxamide
CID 18180632
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromo-1,2-benzothiazole-3-carboxamide
CID 69225502
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-quinolin-8-ylthiophene-2-carboxamide
CID 10155631
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-cyanophenyl)-1,3-thiazole-2-carboxamide
CID 18182081
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440
2-(2-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
CID 18180793
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 10271460

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide (CID 70026256) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cnc(-c2ccccc2Br)s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is SRZUEWPKJIPTGV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c18-13-4-2-1-3-12(13)17-19-9-15(23-17)16(22)20-14-10-21-7-5-11(14)6-8-21/h1-4,9,11,14H,5-8,10H2,(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 392.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-bromophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70026256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).