[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone

C25H26Cl2N2O3S — CID 19497107

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCOc1cc(C)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C25H26Cl2N2O3S/c1-17-3-6-22(23(11-17)31-2)32-15-18-12-24(33-16-18)25(30)29-9-7-28(8-10-29)14-19-4-5-20(26)13-21(19)27/h3-6,11-13,16H,7-10,14-15H2,1-2H3
InChIKeyIYCYKDAFCYYPHH-UHFFFAOYSA-N
MW505.47 g/mol
LogP5.91
Rot. Bonds7

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19497107) has the molecular formula C25H26Cl2N2O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19497107
Molecular FormulaC25H26Cl2N2O3S
Molecular Weight505.47 g/mol
Exact Mass504.10
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCOc1cc(C)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C25H26Cl2N2O3S/c1-17-3-6-22(23(11-17)31-2)32-15-18-12-24(33-16-18)25(30)29-9-7-28(8-10-29)14-19-4-5-20(26)13-21(19)27/h3-6,11-13,16H,7-10,14-15H2,1-2H3
InChIKeyIYCYKDAFCYYPHH-UHFFFAOYSA-N
XLogP5.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497113
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19483385
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19486751
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone
CID 19486513
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19496991
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone (CID 19497107) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone is COc1cc(C)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is IYCYKDAFCYYPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S/c1-17-3-6-22(23(11-17)31-2)32-15-18-12-24(33-16-18)25(30)29-9-7-28(8-10-29)14-19-4-5-20(26)13-21(19)27/h3-6,11-13,16H,7-10,14-15H2,1-2H3.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 505.47 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).