N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide

C18H26N2O3S — CID 90616129

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1ccc(CNC(=O)N2C3CCC2CC(SC)C3)cc1OC
InChIInChI=1S/C18H26N2O3S/c1-22-16-7-4-12(8-17(16)23-2)11-19-18(21)20-13-5-6-14(20)10-15(9-13)24-3/h4,7-8,13-15H,5-6,9-11H2,1-3H3,(H,19,21)
InChIKeyPNQIKQKFEWHRAL-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.27
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 90616129) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID90616129
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1ccc(CNC(=O)N2C3CCC2CC(SC)C3)cc1OC
InChIInChI=1S/C18H26N2O3S/c1-22-16-7-4-12(8-17(16)23-2)11-19-18(21)20-13-5-6-14(20)10-15(9-13)24-3/h4,7-8,13-15H,5-6,9-11H2,1-3H3,(H,19,21)
InChIKeyPNQIKQKFEWHRAL-UHFFFAOYSA-N
XLogP3.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615901
N-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186209
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892
N-[(3,4-dimethoxyphenyl)methyl]-4',6'-dimethyl-5'-oxospiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-carboxamide
CID 155942520
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
(1S,2S,3S,4S)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557910
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9269143
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 90616129) is N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide is COc1ccc(CNC(=O)N2C3CCC2CC(SC)C3)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is PNQIKQKFEWHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-22-16-7-4-12(8-17(16)23-2)11-19-18(21)20-13-5-6-14(20)10-15(9-13)24-3/h4,7-8,13-15H,5-6,9-11H2,1-3H3,(H,19,21).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 350.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 90616129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).