1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

C20H23ClN2O2S — CID 4808103

IUPAC1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3Cl)CC2)c(C)s1
InChIInChI=1S/C20H23ClN2O2S/c1-14-13-16(15(2)26-14)19(24)7-8-20(25)23-11-9-22(10-12-23)18-6-4-3-5-17(18)21/h3-6,13H,7-12H2,1-2H3
InChIKeyLDGGLXCJCHYQDV-UHFFFAOYSA-N
MW390.94 g/mol
LogP4.33
Rot. Bonds5

About 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (PubChem CID 4808103) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
PubChem CID4808103
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3Cl)CC2)c(C)s1
InChIInChI=1S/C20H23ClN2O2S/c1-14-13-16(15(2)26-14)19(24)7-8-20(25)23-11-9-22(10-12-23)18-6-4-3-5-17(18)21/h3-6,13H,7-12H2,1-2H3
InChIKeyLDGGLXCJCHYQDV-UHFFFAOYSA-N
XLogP4.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione with MolForge

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Related Compounds

1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 78782624
1-(2,5-dimethylthiophen-3-yl)-4-(4-hydroxypiperidin-1-yl)butane-1,4-dione
CID 60590572
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7649741
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 46433275
1-(4-cyclopentylpiperazin-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 134020740
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889
2-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-4-yl]acetic acid
CID 120684696
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 55747786
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione (CID 4808103) is 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is Cc1cc(C(=O)CCC(=O)N2CCN(c3ccccc3Cl)CC2)c(C)s1.
What is the InChIKey of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
The InChIKey is LDGGLXCJCHYQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-14-13-16(15(2)26-14)19(24)7-8-20(25)23-11-9-22(10-12-23)18-6-4-3-5-17(18)21/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione?
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione has a molecular weight of 390.94 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione is sourced from PubChem (CID 4808103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).