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

C25H26ClFN2O2S — CID 19471887

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(OCc2csc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)c2)cc1C
InChIInChI=1S/C25H26ClFN2O2S/c1-17-3-6-22(11-18(17)2)31-15-19-12-24(32-16-19)25(30)29-9-7-28(8-10-29)14-20-4-5-21(27)13-23(20)26/h3-6,11-13,16H,7-10,14-15H2,1-2H3
InChIKeyPQQDHDOGHFBHAK-UHFFFAOYSA-N
MW473.01 g/mol
LogP5.69
Rot. Bonds6

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

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19471887) has the molecular formula C25H26ClFN2O2S and a molecular weight of 473.01 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19471887
Molecular FormulaC25H26ClFN2O2S
Molecular Weight473.01 g/mol
Exact Mass472.14
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(OCc2csc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)c2)cc1C
InChIInChI=1S/C25H26ClFN2O2S/c1-17-3-6-22(11-18(17)2)31-15-19-12-24(32-16-19)25(30)29-9-7-28(8-10-29)14-20-4-5-21(27)13-23(20)26/h3-6,11-13,16H,7-10,14-15H2,1-2H3
InChIKeyPQQDHDOGHFBHAK-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19483385
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19483395
[4-[(3-fluorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19493276
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19501052
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19502970
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone
CID 19486513
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19494683
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497107
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone (CID 19471887) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone is Cc1ccc(OCc2csc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)c2)cc1C.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is PQQDHDOGHFBHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O2S/c1-17-3-6-22(11-18(17)2)31-15-19-12-24(32-16-19)25(30)29-9-7-28(8-10-29)14-20-4-5-21(27)13-23(20)26/h3-6,11-13,16H,7-10,14-15H2,1-2H3.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 473.01 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19471887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).