N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide

C19H24N4O2S — CID 10047635

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCOCC3)ccc12
InChIInChI=1S/C19H24N4O2S/c24-19(20-16-12-22-5-3-13(16)4-6-22)18-15-2-1-14(11-17(15)26-21-18)23-7-9-25-10-8-23/h1-2,11,13,16H,3-10,12H2,(H,20,24)/t16-/m1/s1
InChIKeyUVRGSLUELPZVJF-MRXNPFEDSA-N
MW372.49 g/mol
LogP1.96
Rot. Bonds3

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide (PubChem CID 10047635) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide
PubChem CID10047635
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCOCC3)ccc12
InChIInChI=1S/C19H24N4O2S/c24-19(20-16-12-22-5-3-13(16)4-6-22)18-15-2-1-14(11-17(15)26-21-18)23-7-9-25-10-8-23/h1-2,11,13,16H,3-10,12H2,(H,20,24)/t16-/m1/s1
InChIKeyUVRGSLUELPZVJF-MRXNPFEDSA-N
XLogP1.96
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide
CID 58852136
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-(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-morpholin-4-yl-1H-indazole-3-carboxamide
CID 58578011
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-thiophen-2-yl-1,2-benzothiazole-3-carboxamide;formic acid
CID 11742591
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
CID 87317320
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-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-morpholin-4-ylphenoxy)thiophene-2-carboxamide
CID 18180558

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide (CID 10047635) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(N3CCOCC3)ccc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide?
The InChIKey is UVRGSLUELPZVJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O2S/c24-19(20-16-12-22-5-3-13(16)4-6-22)18-15-2-1-14(11-17(15)26-21-18)23-7-9-25-10-8-23/h1-2,11,13,16H,3-10,12H2,(H,20,24)/t16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-morpholin-4-yl-1,2-benzothiazole-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 1.96, 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-morpholin-4-yl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 10047635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).