1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

C18H19ClN2O2S — CID 9146620

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccs1
InChIInChI=1S/C18H19ClN2O2S/c19-14-3-1-4-15(13-14)20-8-10-21(11-9-20)18(23)7-6-16(22)17-5-2-12-24-17/h1-5,12-13H,6-11H2
InChIKeyAZRQRAGEMAHXHG-UHFFFAOYSA-N
MW362.88 g/mol
LogP3.71
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione

1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 9146620) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
PubChem CID9146620
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccs1
InChIInChI=1S/C18H19ClN2O2S/c19-14-3-1-4-15(13-14)20-8-10-21(11-9-20)18(23)7-6-16(22)17-5-2-12-24-17/h1-5,12-13H,6-11H2
InChIKeyAZRQRAGEMAHXHG-UHFFFAOYSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione (CID 9146620) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cccs1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is AZRQRAGEMAHXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-14-3-1-4-15(13-14)20-8-10-21(11-9-20)18(23)7-6-16(22)17-5-2-12-24-17/h1-5,12-13H,6-11H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione?
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 362.88 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 9146620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).