N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide

C18H26N2O2S — CID 70778225

IUPACN-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CCC(Sc2cccc(C)c2)CC1
InChIInChI=1S/C18H26N2O2S/c1-14-5-3-6-17(13-14)23-16-8-11-20(12-9-16)18(22)7-4-10-19-15(2)21/h3,5-6,13,16H,4,7-12H2,1-2H3,(H,19,21)
InChIKeyYHKOYRYMECGRCO-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.99
Rot. Bonds6

About N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide

N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide (PubChem CID 70778225) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide
PubChem CID70778225
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)N1CCC(Sc2cccc(C)c2)CC1
InChIInChI=1S/C18H26N2O2S/c1-14-5-3-6-17(13-14)23-16-8-11-20(12-9-16)18(22)7-4-10-19-15(2)21/h3,5-6,13,16H,4,7-12H2,1-2H3,(H,19,21)
InChIKeyYHKOYRYMECGRCO-UHFFFAOYSA-N
XLogP2.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)-2-((4-methylphenyl)sulfanyl)acetamide
CID 557617
2-[(4-methylphenyl)thio]-N-(2-phenylethyl)acetamide
CID 846869
1-[2-(4-Methylphenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 886822
N-(2-phenylethyl)-2-(phenylthio)propanamide
CID 2889783
1-(3-Benzylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 6463287
N-butyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2886275
N-Phenethyl-2-phenylsulfanyl-acetamide
CID 846686
4-Methylphenyl 3-(4-methyl-1-piperidinyl)-3-oxopropyl sulfide
CID 900529
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]acetamide
CID 2175467
3-phenyl-N-[2-(phenylthio)ethyl]propanamide
CID 2205200
N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(4-methylphenyl)thio]propanamide
CID 2947047
N-ethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 4246167

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide (CID 70778225) is N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide is CC(=O)NCCCC(=O)N1CCC(Sc2cccc(C)c2)CC1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide?
The InChIKey is YHKOYRYMECGRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14-5-3-6-17(13-14)23-16-8-11-20(12-9-16)18(22)7-4-10-19-15(2)21/h3,5-6,13,16H,4,7-12H2,1-2H3,(H,19,21).
What are the key properties of N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide?
N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide has a molecular weight of 334.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]-4-oxobutyl]acetamide is sourced from PubChem (CID 70778225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).