[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

C21H27NO3S — CID 24819300

IUPAC[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCC(CO)(CCc3ccccc3)C2)s1
InChIInChI=1S/C21H27NO3S/c1-25-14-18-8-9-19(26-18)20(24)22-13-5-11-21(15-22,16-23)12-10-17-6-3-2-4-7-17/h2-4,6-9,23H,5,10-16H2,1H3
InChIKeyMTNMQKRPVQEPIJ-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.74
Rot. Bonds7

About [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 24819300) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID24819300
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCCC(CO)(CCc3ccccc3)C2)s1
InChIInChI=1S/C21H27NO3S/c1-25-14-18-8-9-19(26-18)20(24)22-13-5-11-21(15-22,16-23)12-10-17-6-3-2-4-7-17/h2-4,6-9,23H,5,10-16H2,1H3
InChIKeyMTNMQKRPVQEPIJ-UHFFFAOYSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone with MolForge

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Related Compounds

(3-Methylol-3-phenethyl-piperidino)-(2-thienyl)methanone
CID 24816681
(2,5-Difluorophenyl)(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidin-3-yl)methanone
CID 16187841
{4-Benzyl-1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}methanol
CID 16188737
{3-Benzyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol
CID 24790078
1-[5-[3-(Hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 24790656
[1-[(5-Chloro-2-thienyl)carbonyl]-3-(2-phenylethyl)-3-piperidinyl]methanol
CID 24793029
(1-{[5-(Methoxymethyl)-2-thienyl]carbonyl}-3-piperidinyl)[4-(methylthio)phenyl]methanone
CID 24793287
[3-(2-Fluorobenzyl)-3-methylol-piperidino]-(3-methyl-2-thienyl)methanone
CID 24818922
Ethyl 3-(3-chlorobenzyl)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-piperidinecarboxylate
CID 24819010
[3-[Benzyl(methyl)amino]piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
CID 24793283
[5-(Methoxymethyl)thiophen-2-yl]-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 45174885
N-(sec-butyl)-4-(hydroxymethyl)-N-(3-thienylmethyl)benzamide
CID 46992120

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 24819300) is [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccc(C(=O)N2CCCC(CO)(CCc3ccccc3)C2)s1.
What is the InChIKey of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is MTNMQKRPVQEPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-25-14-18-8-9-19(26-18)20(24)22-13-5-11-21(15-22,16-23)12-10-17-6-3-2-4-7-17/h2-4,6-9,23H,5,10-16H2,1H3.
What are the key properties of [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 373.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 24819300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).