3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride

C24H28Cl2N2OS — CID 10298423

IUPAC3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C24H26N2OS.2ClH/c27-22(24-12-11-23(28-24)21-9-5-2-6-10-21)13-14-25-15-17-26(18-16-25)19-20-7-3-1-4-8-20;;/h1-12H,13-19H2;2*1H
InChIKeyNYRVULJIQLJTPA-UHFFFAOYSA-N
MW463.47 g/mol
LogP5.65
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride

3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride (PubChem CID 10298423) has the molecular formula C24H28Cl2N2OS and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride
PubChem CID10298423
Molecular FormulaC24H28Cl2N2OS
Molecular Weight463.47 g/mol
Exact Mass462.13
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C24H26N2OS.2ClH/c27-22(24-12-11-23(28-24)21-9-5-2-6-10-21)13-14-25-15-17-26(18-16-25)19-20-7-3-1-4-8-20;;/h1-12H,13-19H2;2*1H
InChIKeyNYRVULJIQLJTPA-UHFFFAOYSA-N
XLogP5.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
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3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
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CID 10159552
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
N-(1-benzylpiperidin-4-yl)-5-[4-(cyclopropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 117081019
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
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5-(4-phenylphenyl)thiophene-2-carboxylic acid
CID 7130760
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
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3-(4-benzylpiperazin-1-yl)propanimidamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride (CID 10298423) is 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride is Cl.Cl.O=C(CCN1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)s1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride?
The InChIKey is NYRVULJIQLJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS.2ClH/c27-22(24-12-11-23(28-24)21-9-5-2-6-10-21)13-14-25-15-17-26(18-16-25)19-20-7-3-1-4-8-20;;/h1-12H,13-19H2;2*1H.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride?
3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride has a molecular weight of 463.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 10298423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).