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

C24H23Cl3N2O2S — CID 19486751

IUPAC[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H23Cl3N2O2S/c1-16-10-19(25)3-5-22(16)31-14-18-12-23(32-15-18)24(30)29-8-6-28(7-9-29)13-17-2-4-20(26)21(27)11-17/h2-5,10-12,15H,6-9,13-14H2,1H3
InChIKeyMLVPKTPYMIQRLO-UHFFFAOYSA-N
MW509.89 g/mol
LogP6.55
Rot. Bonds6

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

[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19486751) has the molecular formula C24H23Cl3N2O2S and a molecular weight of 509.89 g/mol. Its IUPAC name is [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19486751
Molecular FormulaC24H23Cl3N2O2S
Molecular Weight509.89 g/mol
Exact Mass508.05
IUPAC Name[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C24H23Cl3N2O2S/c1-16-10-19(25)3-5-22(16)31-14-18-12-23(32-15-18)24(30)29-8-6-28(7-9-29)13-17-2-4-20(26)21(27)11-17/h2-5,10-12,15H,6-9,13-14H2,1H3
InChIKeyMLVPKTPYMIQRLO-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-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19496991
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497113
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497107
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19483385
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323630

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19486751) is [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(Cl)ccc1OCc1csc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is MLVPKTPYMIQRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N2O2S/c1-16-10-19(25)3-5-22(16)31-14-18-12-23(32-15-18)24(30)29-8-6-28(7-9-29)13-17-2-4-20(26)21(27)11-17/h2-5,10-12,15H,6-9,13-14H2,1H3.
What are the key properties of [4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-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-2-methylphenoxy)methyl]thiophen-2-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19486751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).