N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C18H29N2OS+ — CID 4257482

IUPACN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCC1(C)CC(NC(=O)c2scc3c2CCCC3)CC(C)(C)[NH2+]1
InChIInChI=1S/C18H28N2OS/c1-17(2)9-13(10-18(3,4)20-17)19-16(21)15-14-8-6-5-7-12(14)11-22-15/h11,13,20H,5-10H2,1-4H3,(H,19,21)/p+1
InChIKeyDJSDRXGYOIQOJG-UHFFFAOYSA-O
MW321.51 g/mol
LogP2.64
Rot. Bonds2

About N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 4257482) has the molecular formula C18H29N2OS+ and a molecular weight of 321.51 g/mol. Its IUPAC name is N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID4257482
Molecular FormulaC18H29N2OS+
Molecular Weight321.51 g/mol
Exact Mass321.20
IUPAC NameN-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCC1(C)CC(NC(=O)c2scc3c2CCCC3)CC(C)(C)[NH2+]1
InChIInChI=1S/C18H28N2OS/c1-17(2)9-13(10-18(3,4)20-17)19-16(21)15-14-8-6-5-7-12(14)11-22-15/h11,13,20H,5-10H2,1-4H3,(H,19,21)/p+1
InChIKeyDJSDRXGYOIQOJG-UHFFFAOYSA-O
XLogP2.64
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide with MolForge

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Related Compounds

4-chloro-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
CID 5065977
3-iodo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)benzamide
CID 7332918
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 124846980
N-[(1R,5R,6S,7R)-6-amino-2-oxabicyclo[3.2.0]heptan-7-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 91761934
N-(4-nitrophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 3982635
N-(4-fluorophenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 597007
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-2-carboxamide
CID 6927601
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
CID 4093721
N-[2-(6-methyl-2-pyridinyl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 90653137
N-naphthalen-1-yl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 597033
2-(4-chlorophenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetamide
CID 7236739
N-[[1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 56722053

Frequently Asked Questions

What is the IUPAC name of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 4257482) is N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is CC1(C)CC(NC(=O)c2scc3c2CCCC3)CC(C)(C)[NH2+]1.
What is the InChIKey of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is DJSDRXGYOIQOJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N2OS/c1-17(2)9-13(10-18(3,4)20-17)19-16(21)15-14-8-6-5-7-12(14)11-22-15/h11,13,20H,5-10H2,1-4H3,(H,19,21)/p+1.
What are the key properties of N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 321.51 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 4257482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).