6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide

C23H29F2N3OS — CID 121413529

IUPAC6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
SMILESCC1(C)[C@@H](NC(=O)c2cc3ccc(N4CCC(F)(F)CC4)cc3s2)C2CCN1CC2
InChIInChI=1S/C23H29F2N3OS/c1-22(2)20(15-5-9-28(22)10-6-15)26-21(29)19-13-16-3-4-17(14-18(16)30-19)27-11-7-23(24,25)8-12-27/h3-4,13-15,20H,5-12H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyATCINKBHCMYTOG-FQEVSTJZSA-N
MW433.57 g/mol
LogP4.74
Rot. Bonds3

About 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide

6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 121413529) has the molecular formula C23H29F2N3OS and a molecular weight of 433.57 g/mol. Its IUPAC name is 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID121413529
Molecular FormulaC23H29F2N3OS
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
SMILESCC1(C)[C@@H](NC(=O)c2cc3ccc(N4CCC(F)(F)CC4)cc3s2)C2CCN1CC2
InChIInChI=1S/C23H29F2N3OS/c1-22(2)20(15-5-9-28(22)10-6-15)26-21(29)19-13-16-3-4-17(14-18(16)30-19)27-11-7-23(24,25)8-12-27/h3-4,13-15,20H,5-12H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyATCINKBHCMYTOG-FQEVSTJZSA-N
XLogP4.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 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) is 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide is CC1(C)[C@@H](NC(=O)c2cc3ccc(N4CCC(F)(F)CC4)cc3s2)C2CCN1CC2.
What is the InChIKey of 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ATCINKBHCMYTOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29F2N3OS/c1-22(2)20(15-5-9-28(22)10-6-15)26-21(29)19-13-16-3-4-17(14-18(16)30-19)27-11-7-23(24,25)8-12-27/h3-4,13-15,20H,5-12H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 433.57 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121413529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).