N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide

C20H27N5OS — CID 58852136

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide
SMILESCC1CN(c2ccc3c(C(=O)N[C@H]4CN5CCC4CC5)nsc3c2)CCN1
InChIInChI=1S/C20H27N5OS/c1-13-11-25(9-6-21-13)15-2-3-16-18(10-15)27-23-19(16)20(26)22-17-12-24-7-4-14(17)5-8-24/h2-3,10,13-14,17,21H,4-9,11-12H2,1H3,(H,22,26)/t13?,17-/m0/s1
InChIKeyQWUQHEDELPXYKR-RUINGEJQSA-N
MW385.54 g/mol
LogP1.92
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide (PubChem CID 58852136) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide
PubChem CID58852136
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide
SMILESCC1CN(c2ccc3c(C(=O)N[C@H]4CN5CCC4CC5)nsc3c2)CCN1
InChIInChI=1S/C20H27N5OS/c1-13-11-25(9-6-21-13)15-2-3-16-18(10-15)27-23-19(16)20(26)22-17-12-24-7-4-14(17)5-8-24/h2-3,10,13-14,17,21H,4-9,11-12H2,1H3,(H,22,26)/t13?,17-/m0/s1
InChIKeyQWUQHEDELPXYKR-RUINGEJQSA-N
XLogP1.92
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide
CID 58852167
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 157242844
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-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.3.3]undecan-4-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 159426695
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 11595855
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-[(3S)-3-(dimethylamino)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 143432095
methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate
CID 58578133
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
CID 161335303
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-thiophen-2-yl-1,2-benzothiazole-3-carboxamide;formic acid
CID 11742591

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide (CID 58852136) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide is CC1CN(c2ccc3c(C(=O)N[C@H]4CN5CCC4CC5)nsc3c2)CCN1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide?
The InChIKey is QWUQHEDELPXYKR-RUINGEJQSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-13-11-25(9-6-21-13)15-2-3-16-18(10-15)27-23-19(16)20(26)22-17-12-24-7-4-14(17)5-8-24/h2-3,10,13-14,17,21H,4-9,11-12H2,1H3,(H,22,26)/t13?,17-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide has a molecular weight of 385.54 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 58852136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).