2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide

C22H34N2O2S2 — CID 55716486

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide
SMILESCC1CCN(CCCCNC(=O)COc2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C22H34N2O2S2/c1-18-9-13-24(14-10-18)12-3-2-11-23-21(25)17-26-20-7-5-19(6-8-20)22-27-15-4-16-28-22/h5-8,18,22H,2-4,9-17H2,1H3,(H,23,25)
InChIKeyWDRJBMOKJQBKGX-UHFFFAOYSA-N
MW422.66 g/mol
LogP4.56
Rot. Bonds9

About 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide

2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide (PubChem CID 55716486) has the molecular formula C22H34N2O2S2 and a molecular weight of 422.66 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide
PubChem CID55716486
Molecular FormulaC22H34N2O2S2
Molecular Weight422.66 g/mol
Exact Mass422.21
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide
SMILESCC1CCN(CCCCNC(=O)COc2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C22H34N2O2S2/c1-18-9-13-24(14-10-18)12-3-2-11-23-21(25)17-26-20-7-5-19(6-8-20)22-27-15-4-16-28-22/h5-8,18,22H,2-4,9-17H2,1H3,(H,23,25)
InChIKeyWDRJBMOKJQBKGX-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 17478347
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55950074
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenoxy)acetamide
CID 111429566
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[2-(N-methylanilino)ethyl]acetamide
CID 25395818
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 71938593
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(pyridin-2-ylmethyl)acetamide
CID 51218811
4-ethoxy-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 35417368
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-N-propylpropanamide
CID 51578802
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119460626
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 9428045

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide (CID 55716486) is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide is CC1CCN(CCCCNC(=O)COc2ccc(C3SCCCS3)cc2)CC1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
The InChIKey is WDRJBMOKJQBKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S2/c1-18-9-13-24(14-10-18)12-3-2-11-23-21(25)17-26-20-7-5-19(6-8-20)22-27-15-4-16-28-22/h5-8,18,22H,2-4,9-17H2,1H3,(H,23,25).
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide?
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide has a molecular weight of 422.66 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-[4-(4-methylpiperidin-1-yl)butyl]acetamide is sourced from PubChem (CID 55716486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).