1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione

C18H18ClFN2O2S — CID 4787588

IUPAC1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1
InChIInChI=1S/C18H18ClFN2O2S/c19-17-7-6-16(25-17)15(23)5-8-18(24)22-11-9-21(10-12-22)14-4-2-1-3-13(14)20/h1-4,6-7H,5,8-12H2
InChIKeyXZGWDZIJBDEXEI-UHFFFAOYSA-N
MW380.87 g/mol
LogP3.85
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione

1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 4787588) has the molecular formula C18H18ClFN2O2S and a molecular weight of 380.87 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID4787588
Molecular FormulaC18H18ClFN2O2S
Molecular Weight380.87 g/mol
Exact Mass380.08
IUPAC Name1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1
InChIInChI=1S/C18H18ClFN2O2S/c19-17-7-6-16(25-17)15(23)5-8-18(24)22-11-9-21(10-12-22)14-4-2-1-3-13(14)20/h1-4,6-7H,5,8-12H2
InChIKeyXZGWDZIJBDEXEI-UHFFFAOYSA-N
XLogP3.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione (CID 4787588) is 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is XZGWDZIJBDEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2S/c19-17-7-6-16(25-17)15(23)5-8-18(24)22-11-9-21(10-12-22)14-4-2-1-3-13(14)20/h1-4,6-7H,5,8-12H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione?
1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 380.87 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 4787588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).