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

C21H27NO3S — CID 26398561

IUPAC[(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCC[C@@](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/t21-/m1/s1
InChIKeyMTNMQKRPVQEPIJ-OAQYLSRUSA-N
MW373.52 g/mol
LogP3.74
Rot. Bonds7

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

[(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 26398561) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID26398561
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CCC[C@@](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/t21-/m1/s1
InChIKeyMTNMQKRPVQEPIJ-OAQYLSRUSA-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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 26398561) is [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is COCc1ccc(C(=O)N2CCC[C@@](CO)(CCc3ccccc3)C2)s1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is MTNMQKRPVQEPIJ-OAQYLSRUSA-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/t21-/m1/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
[(3S)-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 [(3S)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 26398561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).