N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide

C17H25N3OS — CID 138810149

IUPACN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)C1CC2CCN1CC2
InChIInChI=1S/C17H25N3OS/c1-19(11-16-18-13-4-2-3-5-15(13)22-16)17(21)14-10-12-6-8-20(14)9-7-12/h12,14H,2-11H2,1H3
InChIKeyZNGTXDDMRMRAAC-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.46
Rot. Bonds3

About N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide

N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide (PubChem CID 138810149) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide
PubChem CID138810149
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)C1CC2CCN1CC2
InChIInChI=1S/C17H25N3OS/c1-19(11-16-18-13-4-2-3-5-15(13)22-16)17(21)14-10-12-6-8-20(14)9-7-12/h12,14H,2-11H2,1H3
InChIKeyZNGTXDDMRMRAAC-UHFFFAOYSA-N
XLogP2.46
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide with MolForge

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Related Compounds

N-methyl-1-prop-2-enoyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 166411092
3-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
CID 96524277
(4S)-N-methyl-2,7-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,3-diazepane-4-carboxamide
CID 125176118
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 139598776
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 119884783
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
CID 119884776
N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide;hydrochloride
CID 120704873
1-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884799
3-cyclobutyl-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 119153744
(2R)-2-(methanesulfonamido)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 96787601
N,1-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)indazole-3-carboxamide
CID 135104076
3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982769

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide (CID 138810149) is N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide is CN(Cc1nc2c(s1)CCCC2)C(=O)C1CC2CCN1CC2.
What is the InChIKey of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is ZNGTXDDMRMRAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-19(11-16-18-13-4-2-3-5-15(13)22-16)17(21)14-10-12-6-8-20(14)9-7-12/h12,14H,2-11H2,1H3.
What are the key properties of N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide?
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-azabicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 138810149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).