3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

C21H25NO2S — CID 46996370

IUPAC3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccc(OCC2CCCN(Cc3ccc(C#CCO)s3)C2)cc1
InChIInChI=1S/C21H25NO2S/c1-17-6-8-19(9-7-17)24-16-18-4-2-12-22(14-18)15-21-11-10-20(25-21)5-3-13-23/h6-11,18,23H,2,4,12-16H2,1H3
InChIKeyZZEGQDSPDVJGCO-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.69
Rot. Bonds5

About 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 46996370) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID46996370
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccc(OCC2CCCN(Cc3ccc(C#CCO)s3)C2)cc1
InChIInChI=1S/C21H25NO2S/c1-17-6-8-19(9-7-17)24-16-18-4-2-12-22(14-18)15-21-11-10-20(25-21)5-3-13-23/h6-11,18,23H,2,4,12-16H2,1H3
InChIKeyZZEGQDSPDVJGCO-UHFFFAOYSA-N
XLogP3.69
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 99959433
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-ol
CID 79934808
N-[[1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]methyl]pyridazine-4-carboxamide
CID 131930381
4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136728331
3-[5-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 82691520
3-[5-[[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 135089383
(3S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
CID 26409080
(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
CID 99930521
3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 156607209
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
(1S,5R)-6-(cyclobutylmethyl)-3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864087
3-[5-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 63973525

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol (CID 46996370) is 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is Cc1ccc(OCC2CCCN(Cc3ccc(C#CCO)s3)C2)cc1.
What is the InChIKey of 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is ZZEGQDSPDVJGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-17-6-8-19(9-7-17)24-16-18-4-2-12-22(14-18)15-21-11-10-20(25-21)5-3-13-23/h6-11,18,23H,2,4,12-16H2,1H3.
What are the key properties of 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 355.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 46996370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).