3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one

C20H25ClN2O2S — CID 10834384

IUPAC3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one
SMILESCOc1cc(Cl)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIInChI=1S/C20H25ClN2O2S/c1-14-12-17(15(2)26-14)19(24)6-7-22-8-10-23(11-9-22)18-5-4-16(21)13-20(18)25-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyPMOAAZYLLIDTKY-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one

3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one (PubChem CID 10834384) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one
PubChem CID10834384
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one
SMILESCOc1cc(Cl)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIInChI=1S/C20H25ClN2O2S/c1-14-12-17(15(2)26-14)19(24)6-7-22-8-10-23(11-9-22)18-5-4-16(21)13-20(18)25-3/h4-5,12-13H,6-11H2,1-3H3
InChIKeyPMOAAZYLLIDTKY-UHFFFAOYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
The IUPAC name of 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one (CID 10834384) is 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
The canonical SMILES for 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one is COc1cc(Cl)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1.
What is the InChIKey of 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
The InChIKey is PMOAAZYLLIDTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-14-12-17(15(2)26-14)19(24)6-7-22-8-10-23(11-9-22)18-5-4-16(21)13-20(18)25-3/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one?
3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one has a molecular weight of 392.95 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-1-(2,5-dimethylthiophen-3-yl)propan-1-one is sourced from PubChem (CID 10834384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).