1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

C19H23NO2S — CID 110638509

IUPAC1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cccc(OCC2CCCN(C(=O)Cc3cccs3)C2)c1
InChIInChI=1S/C19H23NO2S/c1-15-5-2-7-17(11-15)22-14-16-6-3-9-20(13-16)19(21)12-18-8-4-10-23-18/h2,4-5,7-8,10-11,16H,3,6,9,12-14H2,1H3
InChIKeyHPMPGFIKBPYIPD-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.92
Rot. Bonds5

About 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110638509) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID110638509
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESCc1cccc(OCC2CCCN(C(=O)Cc3cccs3)C2)c1
InChIInChI=1S/C19H23NO2S/c1-15-5-2-7-17(11-15)22-14-16-6-3-9-20(13-16)19(21)12-18-8-4-10-23-18/h2,4-5,7-8,10-11,16H,3,6,9,12-14H2,1H3
InChIKeyHPMPGFIKBPYIPD-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 92900742
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70734020
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007
2-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]acetic acid
CID 62690570
1-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110103422
N-cyclopropyl-3-[[1-[2-(4-methylphenyl)acetyl]piperidin-3-yl]methoxy]benzamide
CID 50846747
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 51586614

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 110638509) is 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is Cc1cccc(OCC2CCCN(C(=O)Cc3cccs3)C2)c1.
What is the InChIKey of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is HPMPGFIKBPYIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-15-5-2-7-17(11-15)22-14-16-6-3-9-20(13-16)19(21)12-18-8-4-10-23-18/h2,4-5,7-8,10-11,16H,3,6,9,12-14H2,1H3.
What are the key properties of 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 329.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110638509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).