N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide

C18H21FN2OS — CID 121413582

IUPACN-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2cc3cc(F)ccc3s2)C2CCN1CC2
InChIInChI=1S/C18H21FN2OS/c1-18(2)16(11-5-7-21(18)8-6-11)20-17(22)15-10-12-9-13(19)3-4-14(12)23-15/h3-4,9-11,16H,5-8H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyTYBUZZXUZCWTRI-MRXNPFEDSA-N
MW332.44 g/mol
LogP3.64
Rot. Bonds2

About N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide

N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 121413582) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
PubChem CID121413582
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC NameN-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2cc3cc(F)ccc3s2)C2CCN1CC2
InChIInChI=1S/C18H21FN2OS/c1-18(2)16(11-5-7-21(18)8-6-11)20-17(22)15-10-12-9-13(19)3-4-14(12)23-15/h3-4,9-11,16H,5-8H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyTYBUZZXUZCWTRI-MRXNPFEDSA-N
XLogP3.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 139541409
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)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413621
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413694
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)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide
CID 121413848
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
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-(3,3-dimethylcyclopentyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 114550317
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 121413567
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 121413631

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide (CID 121413582) is N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide is CC1(C)[C@H](NC(=O)c2cc3cc(F)ccc3s2)C2CCN1CC2.
What is the InChIKey of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is TYBUZZXUZCWTRI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-18(2)16(11-5-7-21(18)8-6-11)20-17(22)15-10-12-9-13(19)3-4-14(12)23-15/h3-4,9-11,16H,5-8H2,1-2H3,(H,20,22)/t16-/m1/s1.
What are the key properties of N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide?
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121413582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).