(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone

C24H25ClN2O2S — CID 19488767

IUPAC(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(Cl)c(OCc2csc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)c1
InChIInChI=1S/C24H25ClN2O2S/c1-18-7-8-21(25)22(13-18)29-16-20-14-23(30-17-20)24(28)27-11-9-26(10-12-27)15-19-5-3-2-4-6-19/h2-8,13-14,17H,9-12,15-16H2,1H3
InChIKeyPQUDERHSHLJOMI-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.25
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone

(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19488767) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19488767
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(Cl)c(OCc2csc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)c1
InChIInChI=1S/C24H25ClN2O2S/c1-18-7-8-21(25)22(13-18)29-16-20-14-23(30-17-20)24(28)27-11-9-26(10-12-27)15-19-5-3-2-4-6-19/h2-8,13-14,17H,9-12,15-16H2,1H3
InChIKeyPQUDERHSHLJOMI-UHFFFAOYSA-N
XLogP5.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone with MolForge

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488938
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497113
[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-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19495330
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489113
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19503215

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone (CID 19488767) is (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone is Cc1ccc(Cl)c(OCc2csc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)c1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is PQUDERHSHLJOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-18-7-8-21(25)22(13-18)29-16-20-14-23(30-17-20)24(28)27-11-9-26(10-12-27)15-19-5-3-2-4-6-19/h2-8,13-14,17H,9-12,15-16H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 441.00 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19488767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).