N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide

C20H26N4O2S — CID 58852159

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCO[C@@H]1CCN(c2cccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc23)C1
InChIInChI=1S/C20H26N4O2S/c1-26-14-7-10-24(11-14)17-4-2-3-15-18(22-27-19(15)17)20(25)21-16-12-23-8-5-13(16)6-9-23/h2-4,13-14,16H,5-12H2,1H3,(H,21,25)/t14-,16-/m1/s1
InChIKeyOPNCHKXTZMMPLE-GDBMZVCRSA-N
MW386.52 g/mol
LogP2.35
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 58852159) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID58852159
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
SMILESCO[C@@H]1CCN(c2cccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc23)C1
InChIInChI=1S/C20H26N4O2S/c1-26-14-7-10-24(11-14)17-4-2-3-15-18(22-27-19(15)17)20(25)21-16-12-23-8-5-13(16)6-9-23/h2-4,13-14,16H,5-12H2,1H3,(H,21,25)/t14-,16-/m1/s1
InChIKeyOPNCHKXTZMMPLE-GDBMZVCRSA-N
XLogP2.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromo-1,2-benzothiazole-3-carboxamide
CID 69225502
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
CID 161335303
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 58852197
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 11595855
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 157242844
methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate
CID 58578133
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide
CID 58852136
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1,2-benzothiazole-3-carboxamide;formic acid
CID 157486083
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide
CID 10047635
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-benzothiazole-3-carboxamide
CID 58852191
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1H-indazole-3-carboxamide;hydrochloride
CID 67229737
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide
CID 58852167

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide (CID 58852159) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide is CO[C@@H]1CCN(c2cccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc23)C1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is OPNCHKXTZMMPLE-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-26-14-7-10-24(11-14)17-4-2-3-15-18(22-27-19(15)17)20(25)21-16-12-23-8-5-13(16)6-9-23/h2-4,13-14,16H,5-12H2,1H3,(H,21,25)/t14-,16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(3R)-3-methoxypyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 58852159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).