3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride

C24H30Cl2N2OS — CID 10298554

IUPAC3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
SMILESCc1ccc2sc(C(=O)CCN3CCN(Cc4ccccc4)CC3)c(C)c2c1.Cl.Cl
InChIInChI=1S/C24H28N2OS.2ClH/c1-18-8-9-23-21(16-18)19(2)24(28-23)22(27)10-11-25-12-14-26(15-13-25)17-20-6-4-3-5-7-20;;/h3-9,16H,10-15,17H2,1-2H3;2*1H
InChIKeyCDSRMZNCHCLEDM-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.75
Rot. Bonds6

About 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride

3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride (PubChem CID 10298554) has the molecular formula C24H30Cl2N2OS and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
PubChem CID10298554
Molecular FormulaC24H30Cl2N2OS
Molecular Weight465.49 g/mol
Exact Mass464.15
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
SMILESCc1ccc2sc(C(=O)CCN3CCN(Cc4ccccc4)CC3)c(C)c2c1.Cl.Cl
InChIInChI=1S/C24H28N2OS.2ClH/c1-18-8-9-23-21(16-18)19(2)24(28-23)22(27)10-11-25-12-14-26(15-13-25)17-20-6-4-3-5-7-20;;/h3-9,16H,10-15,17H2,1-2H3;2*1H
InChIKeyCDSRMZNCHCLEDM-UHFFFAOYSA-N
XLogP5.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_thiophene(3)', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride
CID 10298423
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid
CID 56976032
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
CID 10159552
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
N-benzyl-3-(4-benzylpiperazin-1-yl)-N-methylpropanamide
CID 109020407
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
(4-benzylpiperazin-1-yl)-(5-methyl-1H-indol-3-yl)methanone
CID 67585696
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride (CID 10298554) is 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride is Cc1ccc2sc(C(=O)CCN3CCN(Cc4ccccc4)CC3)c(C)c2c1.Cl.Cl.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride?
The InChIKey is CDSRMZNCHCLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS.2ClH/c1-18-8-9-23-21(16-18)19(2)24(28-23)22(27)10-11-25-12-14-26(15-13-25)17-20-6-4-3-5-7-20;;/h3-9,16H,10-15,17H2,1-2H3;2*1H.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride?
3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride has a molecular weight of 465.49 g/mol, XLogP of 5.75, 6 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-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 10298554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).