[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C23H22ClFN2O2S — CID 19503403

IUPAC[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(COc2ccc(Cl)cc2)cs1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H22ClFN2O2S/c24-19-4-6-21(7-5-19)29-15-18-13-22(30-16-18)23(28)27-10-8-26(9-11-27)14-17-2-1-3-20(25)12-17/h1-7,12-13,16H,8-11,14-15H2
InChIKeyOTVDNRFQIIRUDG-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.08
Rot. Bonds6

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

[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19503403) has the molecular formula C23H22ClFN2O2S and a molecular weight of 444.96 g/mol. Its IUPAC name is [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19503403
Molecular FormulaC23H22ClFN2O2S
Molecular Weight444.96 g/mol
Exact Mass444.11
IUPAC Name[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(COc2ccc(Cl)cc2)cs1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C23H22ClFN2O2S/c24-19-4-6-21(7-5-19)29-15-18-13-22(30-16-18)23(28)27-10-8-26(9-11-27)14-17-2-1-3-20(25)12-17/h1-7,12-13,16H,8-11,14-15H2
InChIKeyOTVDNRFQIIRUDG-UHFFFAOYSA-N
XLogP5.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19471516
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19502970
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105
[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-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19505248
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19505198
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490964
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19497037

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19503403) is [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cc(COc2ccc(Cl)cc2)cs1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is OTVDNRFQIIRUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S/c24-19-4-6-21(7-5-19)29-15-18-13-22(30-16-18)23(28)27-10-8-26(9-11-27)14-17-2-1-3-20(25)12-17/h1-7,12-13,16H,8-11,14-15H2.
What are the key properties of [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 444.96 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19503403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).