N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide

C20H27N5OS2 — CID 87317320

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
SMILESCCCN(C)C(=S)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C20H27N5OS2/c1-3-8-24(2)20(27)21-14-4-5-15-17(11-14)28-23-18(15)19(26)22-16-12-25-9-6-13(16)7-10-25/h4-5,11,13,16H,3,6-10,12H2,1-2H3,(H,21,27)(H,22,26)/t16-/m1/s1
InChIKeyDJJCBJGRXFPKJF-MRXNPFEDSA-N
MW417.60 g/mol
LogP3.16
Rot. Bonds5

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide (PubChem CID 87317320) has the molecular formula C20H27N5OS2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
PubChem CID87317320
Molecular FormulaC20H27N5OS2
Molecular Weight417.60 g/mol
Exact Mass417.17
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
SMILESCCCN(C)C(=S)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C20H27N5OS2/c1-3-8-24(2)20(27)21-14-4-5-15-17(11-14)28-23-18(15)19(26)22-16-12-25-9-6-13(16)7-10-25/h4-5,11,13,16H,3,6-10,12H2,1-2H3,(H,21,27)(H,22,26)/t16-/m1/s1
InChIKeyDJJCBJGRXFPKJF-MRXNPFEDSA-N
XLogP3.16
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid
CID 157242844
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]-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-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 11595855
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(2S,4S)-4-iodo-1-methylpyrrolidin-2-yl]methylamino]-1,2-benzothiazole-3-carboxamide
CID 163841433
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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1,2-benzothiazole-3-carboxamide;formic acid
CID 157486083
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(3-methylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide
CID 58852136
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-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide (CID 87317320) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide is CCCN(C)C(=S)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide?
The InChIKey is DJJCBJGRXFPKJF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5OS2/c1-3-8-24(2)20(27)21-14-4-5-15-17(11-14)28-23-18(15)19(26)22-16-12-25-9-6-13(16)7-10-25/h4-5,11,13,16H,3,6-10,12H2,1-2H3,(H,21,27)(H,22,26)/t16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 87317320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).