2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

C22H29N2OS+ — CID 8969492

IUPAC2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(SCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H28N2OS/c1-18-9-11-21(12-10-18)26-17-22(25)23-15-19-7-3-4-8-20(19)16-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)/p+1
InChIKeyLBZYGQZLGRQCDE-UHFFFAOYSA-O
MW369.55 g/mol
LogP2.97
Rot. Bonds7

About 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide

2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 8969492) has the molecular formula C22H29N2OS+ and a molecular weight of 369.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID8969492
Molecular FormulaC22H29N2OS+
Molecular Weight369.55 g/mol
Exact Mass369.20
IUPAC Name2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
SMILESCc1ccc(SCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C22H28N2OS/c1-18-9-11-21(12-10-18)26-17-22(25)23-15-19-7-3-4-8-20(19)16-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)/p+1
InChIKeyLBZYGQZLGRQCDE-UHFFFAOYSA-O
XLogP2.97
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969620
2-(2-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9142848
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
3-[(4-methylphenyl)sulfonylamino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969374
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8968889
2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
N-[(2,4-dimethylphenyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 46587644
2-(4-methoxyphenyl)sulfanyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9069058
2-phenylsulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143003
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9069102
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
3-(benzenesulfonyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969170

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide (CID 8969492) is 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is Cc1ccc(SCC(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is LBZYGQZLGRQCDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2OS/c1-18-9-11-21(12-10-18)26-17-22(25)23-15-19-7-3-4-8-20(19)16-24-13-5-2-6-14-24/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,23,25)/p+1.
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide?
2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 369.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 8969492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).