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

C20H25FN2O2S — CID 11793943

IUPAC1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(F)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIInChI=1S/C20H25FN2O2S/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
InChIKeyGHCHMYSZZHTHJD-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.91
Rot. Bonds6

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

1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 11793943) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID11793943
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1cc(F)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1
InChIInChI=1S/C20H25FN2O2S/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
InChIKeyGHCHMYSZZHTHJD-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 11793943) is 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1cc(F)ccc1N1CCN(CCC(=O)c2cc(C)sc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is GHCHMYSZZHTHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/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 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one?
1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 11793943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).