[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate

C21H25FN2O2S — CID 10385621

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate
SMILESCc1cc(F)ccc1N(Cc1sccc1C)C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H25FN2O2S/c1-14-7-10-27-20(14)13-24(18-4-3-17(22)11-15(18)2)21(25)26-19-12-23-8-5-16(19)6-9-23/h3-4,7,10-11,16,19H,5-6,8-9,12-13H2,1-2H3/t19-/m0/s1
InChIKeyKOVBLMNQGVQJHN-IBGZPJMESA-N
MW388.51 g/mol
LogP4.74
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate (PubChem CID 10385621) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate
PubChem CID10385621
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate
SMILESCc1cc(F)ccc1N(Cc1sccc1C)C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H25FN2O2S/c1-14-7-10-27-20(14)13-24(18-4-3-17(22)11-15(18)2)21(25)26-19-12-23-8-5-16(19)6-9-23/h3-4,7,10-11,16,19H,5-6,8-9,12-13H2,1-2H3/t19-/m0/s1
InChIKeyKOVBLMNQGVQJHN-IBGZPJMESA-N
XLogP4.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate (CID 10385621) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate is Cc1cc(F)ccc1N(Cc1sccc1C)C(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The InChIKey is KOVBLMNQGVQJHN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-14-7-10-27-20(14)13-24(18-4-3-17(22)11-15(18)2)21(25)26-19-12-23-8-5-16(19)6-9-23/h3-4,7,10-11,16,19H,5-6,8-9,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate has a molecular weight of 388.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-methylphenyl)-N-[(3-methylthiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 10385621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).