N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide

C17H19FN2OS — CID 139541409

IUPACN-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)[C@@H](NC(=O)c2cc3ccc(F)cc3s2)C2CCN1C2
InChIInChI=1S/C17H19FN2OS/c1-17(2)15(11-5-6-20(17)9-11)19-16(21)14-7-10-3-4-12(18)8-13(10)22-14/h3-4,7-8,11,15H,5-6,9H2,1-2H3,(H,19,21)/t11?,15-/m0/s1
InChIKeyXYSIOSRBWMPZFN-MHTVFEQDSA-N
MW318.42 g/mol
LogP3.25
Rot. Bonds2

About N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide

N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 139541409) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID139541409
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC NameN-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)[C@@H](NC(=O)c2cc3ccc(F)cc3s2)C2CCN1C2
InChIInChI=1S/C17H19FN2OS/c1-17(2)15(11-5-6-20(17)9-11)19-16(21)14-7-10-3-4-12(18)8-13(10)22-14/h3-4,7-8,11,15H,5-6,9H2,1-2H3,(H,19,21)/t11?,15-/m0/s1
InChIKeyXYSIOSRBWMPZFN-MHTVFEQDSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 121413582
6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
CID 121413529
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-fluoro-1-benzothiophene-2-carboxamide
CID 121413540
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-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide
CID 121413697
N-(2-bromocyclohexyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 114312010
7-fluoro-6-methoxy-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541776
6-fluoro-N-[(3S)-piperidin-3-yl]-1-benzothiophene-2-carboxamide
CID 104982451
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 139541409) is N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide is CC1(C)[C@@H](NC(=O)c2cc3ccc(F)cc3s2)C2CCN1C2.
What is the InChIKey of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is XYSIOSRBWMPZFN-MHTVFEQDSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-17(2)15(11-5-6-20(17)9-11)19-16(21)14-7-10-3-4-12(18)8-13(10)22-14/h3-4,7-8,11,15H,5-6,9H2,1-2H3,(H,19,21)/t11?,15-/m0/s1.
What are the key properties of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide?
N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 139541409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).