1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone

C26H43N3O3S — CID 144587098

IUPAC1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone
SMILESCCN1CCC(C2CCN(C(=O)COCCN(C)Sc3c(C)cc(OC)cc3C)CC2)CC1
InChIInChI=1S/C26H43N3O3S/c1-6-28-11-7-22(8-12-28)23-9-13-29(14-10-23)25(30)19-32-16-15-27(4)33-26-20(2)17-24(31-5)18-21(26)3/h17-18,22-23H,6-16,19H2,1-5H3
InChIKeyUJXVGOUNFCKOGA-UHFFFAOYSA-N
MW477.72 g/mol
LogP4.24
Rot. Bonds10

About 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone

1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone (PubChem CID 144587098) has the molecular formula C26H43N3O3S and a molecular weight of 477.72 g/mol. Its IUPAC name is 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone.

Molecular Properties

Compound Name1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone
PubChem CID144587098
Molecular FormulaC26H43N3O3S
Molecular Weight477.72 g/mol
Exact Mass477.30
IUPAC Name1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone
SMILESCCN1CCC(C2CCN(C(=O)COCCN(C)Sc3c(C)cc(OC)cc3C)CC2)CC1
InChIInChI=1S/C26H43N3O3S/c1-6-28-11-7-22(8-12-28)23-9-13-29(14-10-23)25(30)19-32-16-15-27(4)33-26-20(2)17-24(31-5)18-21(26)3/h17-18,22-23H,6-16,19H2,1-5H3
InChIKeyUJXVGOUNFCKOGA-UHFFFAOYSA-N
XLogP4.24
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;4-methoxy-N,2,6-trimethyl-N-[2-[2-oxo-2-[4-(1-propylpiperidin-4-yl)piperidin-1-yl]ethoxy]ethyl]benzenesulfonamide
CID 160705691
tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate
CID 90815536
N-[2-[2-[(3aR,6aS)-2-[(1-methylpiperidin-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfinamide
CID 143749610
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11489578
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(1-methylpiperidin-4-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11341670
N-[2-[2-[(3aR,6aS)-5-(4-methylpiperazine-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 25207034
N-[(3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631982
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 68869570
N-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592
N-[(1R,3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 42602692
4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide
CID 143749577
N-[3-(4-ethylpiperazin-1-yl)cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 58236026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone?
The IUPAC name of 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone (CID 144587098) is 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone.
What is the SMILES notation for 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone?
The canonical SMILES for 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone is CCN1CCC(C2CCN(C(=O)COCCN(C)Sc3c(C)cc(OC)cc3C)CC2)CC1.
What is the InChIKey of 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone?
The InChIKey is UJXVGOUNFCKOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3S/c1-6-28-11-7-22(8-12-28)23-9-13-29(14-10-23)25(30)19-32-16-15-27(4)33-26-20(2)17-24(31-5)18-21(26)3/h17-18,22-23H,6-16,19H2,1-5H3.
What are the key properties of 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone?
1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone has a molecular weight of 477.72 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone is sourced from PubChem (CID 144587098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).