[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

C24H23Cl3N2O2S — CID 19483385

IUPAC[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2csc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2)ccc1Cl
InChIInChI=1S/C24H23Cl3N2O2S/c1-16-10-20(4-5-21(16)26)31-14-17-11-23(32-15-17)24(30)29-8-6-28(7-9-29)13-18-2-3-19(25)12-22(18)27/h2-5,10-12,15H,6-9,13-14H2,1H3
InChIKeyDXLAFZALUGAHGL-UHFFFAOYSA-N
MW509.89 g/mol
LogP6.55
Rot. Bonds6

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

[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19483385) has the molecular formula C24H23Cl3N2O2S and a molecular weight of 509.89 g/mol. Its IUPAC name is [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19483385
Molecular FormulaC24H23Cl3N2O2S
Molecular Weight509.89 g/mol
Exact Mass508.05
IUPAC Name[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2csc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2)ccc1Cl
InChIInChI=1S/C24H23Cl3N2O2S/c1-16-10-20(4-5-21(16)26)31-14-17-11-23(32-15-17)24(30)29-8-6-28(7-9-29)13-18-2-3-19(25)12-22(18)27/h2-5,10-12,15H,6-9,13-14H2,1H3
InChIKeyDXLAFZALUGAHGL-UHFFFAOYSA-N
XLogP6.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.89
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19483395
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone
CID 19486513
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497107
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19486751
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19505198
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19503440
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19483385) is [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(OCc2csc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2)ccc1Cl.
What is the InChIKey of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is DXLAFZALUGAHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N2O2S/c1-16-10-20(4-5-21(16)26)31-14-17-11-23(32-15-17)24(30)29-8-6-28(7-9-29)13-18-2-3-19(25)12-22(18)27/h2-5,10-12,15H,6-9,13-14H2,1H3.
What are the key properties of [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 509.89 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19483385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).