[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone

C24H25BrN2O2S — CID 19492851

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1cccc(OCc2csc(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2)c1
InChIInChI=1S/C24H25BrN2O2S/c1-18-4-2-7-22(12-18)29-16-20-14-23(30-17-20)24(28)27-10-8-26(9-11-27)15-19-5-3-6-21(25)13-19/h2-7,12-14,17H,8-11,15-16H2,1H3
InChIKeyVOQAQJSZJPTYKH-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.36
Rot. Bonds6

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19492851) has the molecular formula C24H25BrN2O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19492851
Molecular FormulaC24H25BrN2O2S
Molecular Weight485.45 g/mol
Exact Mass484.08
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1cccc(OCc2csc(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2)c1
InChIInChI=1S/C24H25BrN2O2S/c1-18-4-2-7-22(12-18)29-16-20-14-23(30-17-20)24(28)27-10-8-26(9-11-27)15-19-5-3-6-21(25)13-19/h2-7,12-14,17H,8-11,15-16H2,1H3
InChIKeyVOQAQJSZJPTYKH-UHFFFAOYSA-N
XLogP5.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19505569
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492850
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491146
ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate
CID 19491133
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19495330
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489113
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19505248
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone (CID 19492851) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone is Cc1cccc(OCc2csc(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)c2)c1.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is VOQAQJSZJPTYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O2S/c1-18-4-2-7-22(12-18)29-16-20-14-23(30-17-20)24(28)27-10-8-26(9-11-27)15-19-5-3-6-21(25)13-19/h2-7,12-14,17H,8-11,15-16H2,1H3.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 485.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19492851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).