1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone

C18H21NO3S — CID 56703020

IUPAC1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)Cc2ccc(O)cc2)C[C@H]1O
InChIInChI=1S/C18H21NO3S/c1-12-7-9-23-18(12)15-6-8-19(11-16(15)21)17(22)10-13-2-4-14(20)5-3-13/h2-5,7,9,15-16,20-21H,6,8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyHGNVKWJMZNDPDQ-HZPDHXFCSA-N
MW331.44 g/mol
LogP2.68
Rot. Bonds3

About 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone

1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone (PubChem CID 56703020) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
PubChem CID56703020
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)Cc2ccc(O)cc2)C[C@H]1O
InChIInChI=1S/C18H21NO3S/c1-12-7-9-23-18(12)15-6-8-19(11-16(15)21)17(22)10-13-2-4-14(20)5-3-13/h2-5,7,9,15-16,20-21H,6,8,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyHGNVKWJMZNDPDQ-HZPDHXFCSA-N
XLogP2.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone with MolForge

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Related Compounds

(4R,5R)-5-((S)-hydroxy(5-(4-hydroxyphenyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 9969981
(4R,5R)-4-(4-Hydroxy-phenyl)-5-[(R)-hydroxy-(5-phenyl-thiophen-2-yl)-methyl]-1-methyl-pyrrolidin-2-one
CID 44398206
N-[1-(hydroxymethyl)propyl]-2-(4-hydroxyphenyl)-N-(2-thienylmethyl)acetamide
CID 46984220
2-(4-Fluorophenyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 49669904
(3S*,4R*)-1-[3-(2,4-difluorophenyl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol
CID 50970406
1-[2-(3-Hydroxyphenyl)morpholin-4-yl]-2-thiophen-2-ylethanone
CID 71968440
1-[4-[(4-Fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 72041389
2-(3-hydroxyphenyl)-1-[(2R)-2-thiophen-3-ylmorpholin-4-yl]ethanone
CID 97077546
2-(4-ethoxy-2-fluorophenyl)-1-(4-hydroxy-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethanone
CID 123434243
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-thiophen-2-ylacetamide
CID 134872834
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-thiophen-2-ylhexanamide
CID 134917882
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-thiophen-2-ylpropanamide
CID 134918020

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone (CID 56703020) is 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone is Cc1ccsc1[C@@H]1CCN(C(=O)Cc2ccc(O)cc2)C[C@H]1O.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
The InChIKey is HGNVKWJMZNDPDQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-7-9-23-18(12)15-6-8-19(11-16(15)21)17(22)10-13-2-4-14(20)5-3-13/h2-5,7,9,15-16,20-21H,6,8,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone?
1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone has a molecular weight of 331.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 56703020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).