2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C23H30N2O2S — CID 170230675

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCc1ccc(C2CC3CCC(C2)N3C(=O)CSCc2c(C)noc2C)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-14-5-8-21(15(2)9-14)18-10-19-6-7-20(11-18)25(19)23(26)13-28-12-22-16(3)24-27-17(22)4/h5,8-9,18-20H,6-7,10-13H2,1-4H3
InChIKeyGNLMIXKVGJOVIG-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.08
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 170230675) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID170230675
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCc1ccc(C2CC3CCC(C2)N3C(=O)CSCc2c(C)noc2C)c(C)c1
InChIInChI=1S/C23H30N2O2S/c1-14-5-8-21(15(2)9-14)18-10-19-6-7-20(11-18)25(19)23(26)13-28-12-22-16(3)24-27-17(22)4/h5,8-9,18-20H,6-7,10-13H2,1-4H3
InChIKeyGNLMIXKVGJOVIG-UHFFFAOYSA-N
XLogP5.08
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Related Compounds

4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(2-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 122527243
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934323
1-(4-benzylpiperidin-1-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 84603688
N-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18105931
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 112777806
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171338

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 170230675) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is Cc1ccc(C2CC3CCC(C2)N3C(=O)CSCc2c(C)noc2C)c(C)c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is GNLMIXKVGJOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-14-5-8-21(15(2)9-14)18-10-19-6-7-20(11-18)25(19)23(26)13-28-12-22-16(3)24-27-17(22)4/h5,8-9,18-20H,6-7,10-13H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 398.57 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[3-(2,4-dimethylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 170230675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).