2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide

C18H28N2O2S — CID 111429425

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)NCCCN2CCC(O)CC2)c1
InChIInChI=1S/C18H28N2O2S/c1-14-4-5-15(2)17(12-14)23-13-18(22)19-8-3-9-20-10-6-16(21)7-11-20/h4-5,12,16,21H,3,6-11,13H2,1-2H3,(H,19,22)
InChIKeyPNWFMJKELPVVHE-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.36
Rot. Bonds7

About 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide

2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide (PubChem CID 111429425) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide
PubChem CID111429425
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)NCCCN2CCC(O)CC2)c1
InChIInChI=1S/C18H28N2O2S/c1-14-4-5-15(2)17(12-14)23-13-18(22)19-8-3-9-20-10-6-16(21)7-11-20/h4-5,12,16,21H,3,6-11,13H2,1-2H3,(H,19,22)
InChIKeyPNWFMJKELPVVHE-UHFFFAOYSA-N
XLogP2.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenyl)sulfanylacetamide
CID 111429498
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 111434012
2-(2,5-dimethylphenyl)sulfanyl-N-(2-piperazin-1-ylethyl)acetamide
CID 119448232
2-(2,5-dimethylphenyl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 35499280
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenoxy)acetamide
CID 111429566
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenoxy)propanamide
CID 111429477
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119508375
N-[3-(4-hydroxypiperidin-1-yl)propyl]-4-methylpentanamide
CID 111429541
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2,6-dimethylquinoline-3-carboxamide
CID 111429581
2-(4-chloro-3-methylphenoxy)-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide
CID 111434042
2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390590
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 33108068

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide (CID 111429425) is 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide is Cc1ccc(C)c(SCC(=O)NCCCN2CCC(O)CC2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide?
The InChIKey is PNWFMJKELPVVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14-4-5-15(2)17(12-14)23-13-18(22)19-8-3-9-20-10-6-16(21)7-11-20/h4-5,12,16,21H,3,6-11,13H2,1-2H3,(H,19,22).
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide?
2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide has a molecular weight of 336.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 111429425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).