2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone

C18H21ClN2O3S — CID 90603399

IUPAC2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C18H21ClN2O3S/c19-14-3-5-15(6-4-14)24-13-18(23)21-9-7-20(8-10-21)12-16(22)17-2-1-11-25-17/h1-6,11,16,22H,7-10,12-13H2
InChIKeyYHJMFOXMBHULSH-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.66
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone (PubChem CID 90603399) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
PubChem CID90603399
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C18H21ClN2O3S/c19-14-3-5-15(6-4-14)24-13-18(23)21-9-7-20(8-10-21)12-16(22)17-2-1-11-25-17/h1-6,11,16,22H,7-10,12-13H2
InChIKeyYHJMFOXMBHULSH-UHFFFAOYSA-N
XLogP2.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90603435
2-cyclopentyl-1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]ethanone
CID 94658858
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 71782994
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90603468
2-(4-chlorophenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782661
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782988
2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone (CID 90603399) is 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(CC(O)c2cccs2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is YHJMFOXMBHULSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c19-14-3-5-15(6-4-14)24-13-18(23)21-9-7-20(8-10-21)12-16(22)17-2-1-11-25-17/h1-6,11,16,22H,7-10,12-13H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 380.90 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90603399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).