8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate

C20H22F2N2O2S — CID 69438006

IUPAC8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CC2CCC(C1)N2)c1sccc1Cc1cc(F)ccc1F
InChIInChI=1S/C20H22F2N2O2S/c1-24(20(25)26-17-10-15-3-4-16(11-17)23-15)19-12(6-7-27-19)8-13-9-14(21)2-5-18(13)22/h2,5-7,9,15-17,23H,3-4,8,10-11H2,1H3
InChIKeyDGQYXKJUIMAAJL-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.47
Rot. Bonds4

About 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate

8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate (PubChem CID 69438006) has the molecular formula C20H22F2N2O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate
PubChem CID69438006
Molecular FormulaC20H22F2N2O2S
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Name8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC1CC2CCC(C1)N2)c1sccc1Cc1cc(F)ccc1F
InChIInChI=1S/C20H22F2N2O2S/c1-24(20(25)26-17-10-15-3-4-16(11-17)23-15)19-12(6-7-27-19)8-13-9-14(21)2-5-18(13)22/h2,5-7,9,15-17,23H,3-4,8,10-11H2,1H3
InChIKeyDGQYXKJUIMAAJL-UHFFFAOYSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate?
The IUPAC name of 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate (CID 69438006) is 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate.
What is the SMILES notation for 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate?
The canonical SMILES for 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate is CN(C(=O)OC1CC2CCC(C1)N2)c1sccc1Cc1cc(F)ccc1F.
What is the InChIKey of 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate?
The InChIKey is DGQYXKJUIMAAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2S/c1-24(20(25)26-17-10-15-3-4-16(11-17)23-15)19-12(6-7-27-19)8-13-9-14(21)2-5-18(13)22/h2,5-7,9,15-17,23H,3-4,8,10-11H2,1H3.
What are the key properties of 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate?
8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate has a molecular weight of 392.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]octan-3-yl N-[3-[(2,5-difluorophenyl)methyl]thiophen-2-yl]-N-methylcarbamate is sourced from PubChem (CID 69438006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).