1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone

C21H25NO3S — CID 25479654

IUPAC1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@](CO)(CCc3ccccc3)C2)cs1
InChIInChI=1S/C21H25NO3S/c1-16(24)19-12-18(13-26-19)20(25)22-11-5-9-21(14-22,15-23)10-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,23H,5,8-11,14-15H2,1H3/t21-/m0/s1
InChIKeyMDSKVZUZFHVXAW-NRFANRHFSA-N
MW371.50 g/mol
LogP3.80
Rot. Bonds6

About 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone

1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 25479654) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID25479654
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@](CO)(CCc3ccccc3)C2)cs1
InChIInChI=1S/C21H25NO3S/c1-16(24)19-12-18(13-26-19)20(25)22-11-5-9-21(14-22,15-23)10-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,23H,5,8-11,14-15H2,1H3/t21-/m0/s1
InChIKeyMDSKVZUZFHVXAW-NRFANRHFSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 45180792
[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 25305670
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 42393004
1-[4-[[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 26319393
(1,5-dimethylpyrazol-3-yl)-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methanone
CID 45241873
[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 45195130
1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45220389
1-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 25303247
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 45201155
1-[4-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl]ethanone
CID 56702894
1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42147098
1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 137343954

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone (CID 25479654) is 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CCC[C@](CO)(CCc3ccccc3)C2)cs1.
What is the InChIKey of 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is MDSKVZUZFHVXAW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16(24)19-12-18(13-26-19)20(25)22-11-5-9-21(14-22,15-23)10-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,23H,5,8-11,14-15H2,1H3/t21-/m0/s1.
What are the key properties of 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 25479654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).