N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide

C19H20F2N2O3S — CID 121413697

IUPACN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3ccc4c(c3s2)OC(F)(F)O4)C2CCN1CC2
InChIInChI=1S/C19H20F2N2O3S/c1-18(2)16(10-5-7-23(18)8-6-10)22-17(24)13-9-11-3-4-12-14(15(11)27-13)26-19(20,21)25-12/h3-4,9-10,16H,5-8H2,1-2H3,(H,22,24)
InChIKeyFSNNPKXTDLMGCV-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.83
Rot. Bonds2

About N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide

N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide (PubChem CID 121413697) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide
PubChem CID121413697
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3ccc4c(c3s2)OC(F)(F)O4)C2CCN1CC2
InChIInChI=1S/C19H20F2N2O3S/c1-18(2)16(10-5-7-23(18)8-6-10)22-17(24)13-9-11-3-4-12-14(15(11)27-13)26-19(20,21)25-12/h3-4,9-10,16H,5-8H2,1-2H3,(H,22,24)
InChIKeyFSNNPKXTDLMGCV-UHFFFAOYSA-N
XLogP3.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide with MolForge

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Related Compounds

N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-fluoro-1-benzothiophene-2-carboxamide
CID 121413540
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 121413631
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413694
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413621
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide
CID 121413848
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 121413582
2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 121413567
N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 139541409
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
7-fluoro-6-methoxy-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541776
7-(1-methylcyclopropyl)-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541780
6,7-dichloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide
CID 139541768

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide (CID 121413697) is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide is CC1(C)C(NC(=O)c2cc3ccc4c(c3s2)OC(F)(F)O4)C2CCN1CC2.
What is the InChIKey of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide?
The InChIKey is FSNNPKXTDLMGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-18(2)16(10-5-7-23(18)8-6-10)22-17(24)13-9-11-3-4-12-14(15(11)27-13)26-19(20,21)25-12/h3-4,9-10,16H,5-8H2,1-2H3,(H,22,24).
What are the key properties of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide?
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide is sourced from PubChem (CID 121413697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).