1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride

C19H25ClN2O2S — CID 71782994

IUPAC1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C19H24N2O2S.ClH/c22-17(18-7-4-14-24-18)15-20-10-12-21(13-11-20)19(23)9-8-16-5-2-1-3-6-16;/h1-7,14,17,22H,8-13,15H2;1H
InChIKeyKMBSHUBSFXRWSB-UHFFFAOYSA-N
MW380.94 g/mol
LogP2.98
Rot. Bonds6

About 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride

1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 71782994) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID71782994
Molecular FormulaC19H25ClN2O2S
Molecular Weight380.94 g/mol
Exact Mass380.13
IUPAC Name1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)N1CCN(CC(O)c2cccs2)CC1
InChIInChI=1S/C19H24N2O2S.ClH/c22-17(18-7-4-14-24-18)15-20-10-12-21(13-11-20)19(23)9-8-16-5-2-1-3-6-16;/h1-7,14,17,22H,8-13,15H2;1H
InChIKeyKMBSHUBSFXRWSB-UHFFFAOYSA-N
XLogP2.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782988
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90603435
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95334915
1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 94658873
2-cyclopentyl-1-[4-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]piperazin-1-yl]ethanone
CID 94658858
2-methyl-3-[4-(3-phenylpropanoyl)piperazin-1-yl]propanoic acid
CID 82322943
(2-bromophenyl)-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782979
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90603324
2-(benzimidazol-1-yl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603321
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603326
2-(4-methylpiperazin-1-yl)-1-thiophen-2-ylethanol
CID 82026679

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 71782994) is 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is Cl.O=C(CCc1ccccc1)N1CCN(CC(O)c2cccs2)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is KMBSHUBSFXRWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.ClH/c22-17(18-7-4-14-24-18)15-20-10-12-21(13-11-20)19(23)9-8-16-5-2-1-3-6-16;/h1-7,14,17,22H,8-13,15H2;1H.
What are the key properties of 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride?
1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 380.94 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 71782994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).