2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone

C17H25NO3S — CID 71800916

IUPAC2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(CSc2ccc(OC)cc2)CC1
InChIInChI=1S/C17H25NO3S/c1-3-21-12-17(19)18-10-8-14(9-11-18)13-22-16-6-4-15(20-2)5-7-16/h4-7,14H,3,8-13H2,1-2H3
InChIKeyOWMFKNZNVVRJPC-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.06
Rot. Bonds7

About 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone

2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone (PubChem CID 71800916) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
PubChem CID71800916
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(CSc2ccc(OC)cc2)CC1
InChIInChI=1S/C17H25NO3S/c1-3-21-12-17(19)18-10-8-14(9-11-18)13-22-16-6-4-15(20-2)5-7-16/h4-7,14H,3,8-13H2,1-2H3
InChIKeyOWMFKNZNVVRJPC-UHFFFAOYSA-N
XLogP3.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
2-(2-fluorophenoxy)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800933
[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 71800952
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
CID 71800928
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
2-ethoxy-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958052
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63397851
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone (CID 71800916) is 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone is CCOCC(=O)N1CCC(CSc2ccc(OC)cc2)CC1.
What is the InChIKey of 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The InChIKey is OWMFKNZNVVRJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-21-12-17(19)18-10-8-14(9-11-18)13-22-16-6-4-15(20-2)5-7-16/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone has a molecular weight of 323.46 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71800916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).