2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone

C21H24N2O2S — CID 86905324

IUPAC2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2S1)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O2S/c24-18(16-6-2-1-3-7-16)15-22-10-12-23(13-11-22)21(25)20-14-17-8-4-5-9-19(17)26-20/h1-9,18,20,24H,10-15H2
InChIKeyKEDGVNNYIXWLSN-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.58
Rot. Bonds4

About 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone

2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 86905324) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone
PubChem CID86905324
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(C1Cc2ccccc2S1)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O2S/c24-18(16-6-2-1-3-7-16)15-22-10-12-23(13-11-22)21(25)20-14-17-8-4-5-9-19(17)26-20/h1-9,18,20,24H,10-15H2
InChIKeyKEDGVNNYIXWLSN-UHFFFAOYSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluorophenyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 49669904
Sunagrel
CID 76956156
[4-(2-Hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 49669879
1-[4-[1-Hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 213042
4-Fluoro-1-hydroxy-1-phenyl-4-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]butan-2-one
CID 54486142
(E)-1-[4-[(1S,2R)-1-hydroxy-1-(4-propan-2-ylsulfanylphenyl)propan-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 70683006
3-[(2R,3S,4R)-4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511990
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]ethanone
CID 52314385
2-(4-fluorophenyl)-1-[4-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]ethanone
CID 52314386
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 56136141
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111427391
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 111451266

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone (CID 86905324) is 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone is O=C(C1Cc2ccccc2S1)N1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is KEDGVNNYIXWLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-18(16-6-2-1-3-7-16)15-22-10-12-23(13-11-22)21(25)20-14-17-8-4-5-9-19(17)26-20/h1-9,18,20,24H,10-15H2.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone?
2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 368.50 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-2-yl-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86905324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).