methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate

C21H27N3O3S — CID 58578133

IUPACmethyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate
SMILESCOC(=O)CCCCc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C21H27N3O3S/c1-27-19(25)5-3-2-4-14-6-7-16-18(12-14)28-23-20(16)21(26)22-17-13-24-10-8-15(17)9-11-24/h6-7,12,15,17H,2-5,8-11,13H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyFXPQNHVIPBOXMQ-QGZVFWFLSA-N
MW401.53 g/mol
LogP3.01
Rot. Bonds7

About methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate

methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate (PubChem CID 58578133) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate
PubChem CID58578133
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namemethyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate
SMILESCOC(=O)CCCCc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1
InChIInChI=1S/C21H27N3O3S/c1-27-19(25)5-3-2-4-14-6-7-16-18(12-14)28-23-20(16)21(26)22-17-13-24-10-8-15(17)9-11-24/h6-7,12,15,17H,2-5,8-11,13H2,1H3,(H,22,26)/t17-/m1/s1
InChIKeyFXPQNHVIPBOXMQ-QGZVFWFLSA-N
XLogP3.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
CID 161335303
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-[(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-(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-thiophen-2-yl-1,2-benzothiazole-3-carboxamide;formic acid
CID 11742591
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-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
CID 87317320
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxypropyl)-1H-indazole-3-carboxamide;formic acid
CID 159185497
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(3S)-3-(dimethylamino)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 143432095

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate?
The IUPAC name of methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate (CID 58578133) is methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate is COC(=O)CCCCc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nsc2c1.
What is the InChIKey of methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate?
The InChIKey is FXPQNHVIPBOXMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-19(25)5-3-2-4-14-6-7-16-18(12-14)28-23-20(16)21(26)22-17-13-24-10-8-15(17)9-11-24/h6-7,12,15,17H,2-5,8-11,13H2,1H3,(H,22,26)/t17-/m1/s1.
What are the key properties of methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate?
methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate has a molecular weight of 401.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1,2-benzothiazol-6-yl]pentanoate is sourced from PubChem (CID 58578133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).