2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide

C16H25N2OS+ — CID 8930682

IUPAC2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C16H24N2OS/c1-12-8-13(2)10-18(9-12)11-16(19)17-14-6-4-5-7-15(14)20-3/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)/p+1/t12-,13-/m1/s1
InChIKeyLHTQGTCPFMPUQV-CHWSQXEVSA-O
MW293.46 g/mol
LogP1.91
Rot. Bonds4

About 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide

2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 8930682) has the molecular formula C16H25N2OS+ and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID8930682
Molecular FormulaC16H25N2OS+
Molecular Weight293.46 g/mol
Exact Mass293.17
IUPAC Name2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C16H24N2OS/c1-12-8-13(2)10-18(9-12)11-16(19)17-14-6-4-5-7-15(14)20-3/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)/p+1/t12-,13-/m1/s1
InChIKeyLHTQGTCPFMPUQV-CHWSQXEVSA-O
XLogP1.91
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
CID 8930854
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531098
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
N-benzyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8542721
N-benzhydryl-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 7406184
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8931075
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929915
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540741
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540748
3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylphenyl)propanamide
CID 7334329
3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
CID 4742360

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide (CID 8930682) is 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is LHTQGTCPFMPUQV-CHWSQXEVSA-O. The full InChI is InChI=1S/C16H24N2OS/c1-12-8-13(2)10-18(9-12)11-16(19)17-14-6-4-5-7-15(14)20-3/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)/p+1/t12-,13-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide?
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 293.46 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 8930682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).