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

C22H29N5OS — CID 58852167

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCN4CCC3CC4)ccc12
InChIInChI=1S/C22H29N5OS/c28-22(23-19-14-26-7-3-15(19)4-8-26)21-18-2-1-17(13-20(18)29-24-21)27-12-11-25-9-5-16(27)6-10-25/h1-2,13,15-16,19H,3-12,14H2,(H,23,28)/t19-/m1/s1
InChIKeyAHPNHYFJXZOJDZ-LJQANCHMSA-N
MW411.58 g/mol
LogP2.40
Rot. Bonds3

About 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

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 (PubChem CID 58852167) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide
PubChem CID58852167
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCN4CCC3CC4)ccc12
InChIInChI=1S/C22H29N5OS/c28-22(23-19-14-26-7-3-15(19)4-8-26)21-18-2-1-17(13-20(18)29-24-21)27-12-11-25-9-5-16(27)6-10-25/h1-2,13,15-16,19H,3-12,14H2,(H,23,28)/t19-/m1/s1
InChIKeyAHPNHYFJXZOJDZ-LJQANCHMSA-N
XLogP2.40
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-morpholin-4-yl-1,2-benzothiazole-3-carboxamide
CID 10047635
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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 58852197
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-[(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-thiophen-2-yl-1,2-benzothiazole-3-carboxamide;formic acid
CID 11742591
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]-6-[(3S)-3-(dimethylamino)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 143432095
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
CID 161335303

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCN4CCC3CC4)ccc12.
What is the InChIKey of 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?
The InChIKey is AHPNHYFJXZOJDZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N5OS/c28-22(23-19-14-26-7-3-15(19)4-8-26)21-18-2-1-17(13-20(18)29-24-21)27-12-11-25-9-5-16(27)6-10-25/h1-2,13,15-16,19H,3-12,14H2,(H,23,28)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.58 g/mol, XLogP of 2.40, 3 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]-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 58852167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).