(1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide

C17H24N2O3S — CID 129409738

IUPAC(1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cccc(NC(=O)N2[C@H]3CC[C@H]2CC(SC)C3)c1OC
InChIInChI=1S/C17H24N2O3S/c1-21-15-6-4-5-14(16(15)22-2)18-17(20)19-11-7-8-12(19)10-13(9-11)23-3/h4-6,11-13H,7-10H2,1-3H3,(H,18,20)/t11-,12-/m0/s1
InChIKeyRNGRJYWSJMEDQN-RYUDHWBXSA-N
MW336.46 g/mol
LogP3.59
Rot. Bonds4

About (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 129409738) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID129409738
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cccc(NC(=O)N2[C@H]3CC[C@H]2CC(SC)C3)c1OC
InChIInChI=1S/C17H24N2O3S/c1-21-15-6-4-5-14(16(15)22-2)18-17(20)19-11-7-8-12(19)10-13(9-11)23-3/h4-6,11-13H,7-10H2,1-3H3,(H,18,20)/t11-,12-/m0/s1
InChIKeyRNGRJYWSJMEDQN-RYUDHWBXSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

N-(2,3-dimethoxyphenyl)-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121178349
N-(3,4-dimethylphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90616117
(1S,5R)-3-methylsulfanyl-N-thiophen-2-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 129409722
N-(2,3-dimethoxyphenyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165128
3-benzamido-N-(2-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218255
N-(2,3-dimethoxyphenyl)-3-[(6-methyl-2-pyridinyl)oxy]azetidine-1-carboxamide
CID 122249694
N-(2,3-dimethoxyphenyl)-3-oxobutanamide
CID 53434807
2-(benzenesulfonylmethyl)-N-(2,3-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 90585805
N-(2,3-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylazetidine-1-carboxamide
CID 90593176
N-(2,3-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 20506465
3-(5-chloropyrimidin-2-yl)oxy-N-(2,3-dimethoxyphenyl)piperidine-1-carboxamide
CID 122259565
N-(2,4-dimethoxyphenyl)-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121195642

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 129409738) is (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide is COc1cccc(NC(=O)N2[C@H]3CC[C@H]2CC(SC)C3)c1OC.
What is the InChIKey of (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is RNGRJYWSJMEDQN-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-21-15-6-4-5-14(16(15)22-2)18-17(20)19-11-7-8-12(19)10-13(9-11)23-3/h4-6,11-13H,7-10H2,1-3H3,(H,18,20)/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-(2,3-dimethoxyphenyl)-3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 129409738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).