[(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone

C21H21NO2S2 — CID 7792256

IUPAC[(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1CN(Cc2ccccc2)CC[C@@]1(O)c1cccs1
InChIInChI=1S/C21H21NO2S2/c23-20(18-8-4-12-25-18)17-15-22(14-16-6-2-1-3-7-16)11-10-21(17,24)19-9-5-13-26-19/h1-9,12-13,17,24H,10-11,14-15H2/t17-,21-/m0/s1
InChIKeyCSELUCAFPBCIKL-UWJYYQICSA-N
MW383.54 g/mol
LogP4.40
Rot. Bonds5

About [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone

[(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 7792256) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
PubChem CID7792256
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name[(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1CN(Cc2ccccc2)CC[C@@]1(O)c1cccs1
InChIInChI=1S/C21H21NO2S2/c23-20(18-8-4-12-25-18)17-15-22(14-16-6-2-1-3-7-16)11-10-21(17,24)19-9-5-13-26-19/h1-9,12-13,17,24H,10-11,14-15H2/t17-,21-/m0/s1
InChIKeyCSELUCAFPBCIKL-UWJYYQICSA-N
XLogP4.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3S,4R)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
CID 25346369
[(3S,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
CID 1278627
[(3R,4R)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone
CID 7792252
[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 22860804
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
(4-benzylpiperazin-1-yl)-(1-thiophen-2-ylcyclopentyl)methanone
CID 29401178
(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxylic acid
CID 58083399
1-benzyl-3-methyl-4-phenylpiperidin-4-ol
CID 3829784
6-benzyl-6-azaspiro[2.5]octan-8-ol
CID 66783213
(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768
1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid
CID 90910968
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone (CID 7792256) is [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1CN(Cc2ccccc2)CC[C@@]1(O)c1cccs1.
What is the InChIKey of [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is CSELUCAFPBCIKL-UWJYYQICSA-N. The full InChI is InChI=1S/C21H21NO2S2/c23-20(18-8-4-12-25-18)17-15-22(14-16-6-2-1-3-7-16)11-10-21(17,24)19-9-5-13-26-19/h1-9,12-13,17,24H,10-11,14-15H2/t17-,21-/m0/s1.
What are the key properties of [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone?
[(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 383.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-benzyl-4-hydroxy-4-thiophen-2-ylpiperidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7792256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).