(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C20H21FN2O2S — CID 17492839

IUPAC(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3sccc3C)CC2)c(F)c1
InChIInChI=1S/C20H21FN2O2S/c1-14-7-12-26-19(14)5-6-20(25)23-10-8-22(9-11-23)18-4-3-16(15(2)24)13-17(18)21/h3-7,12-13H,8-11H2,1-2H3/b6-5+
InChIKeyJCUJHUDIFBCNNK-AATRIKPKSA-N
MW372.47 g/mol
LogP3.76
Rot. Bonds4

About (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 17492839) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID17492839
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)/C=C/c3sccc3C)CC2)c(F)c1
InChIInChI=1S/C20H21FN2O2S/c1-14-7-12-26-19(14)5-6-20(25)23-10-8-22(9-11-23)18-4-3-16(15(2)24)13-17(18)21/h3-7,12-13H,8-11H2,1-2H3/b6-5+
InChIKeyJCUJHUDIFBCNNK-AATRIKPKSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 17492839) is (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3sccc3C)CC2)c(F)c1.
What is the InChIKey of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is JCUJHUDIFBCNNK-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-14-7-12-26-19(14)5-6-20(25)23-10-8-22(9-11-23)18-4-3-16(15(2)24)13-17(18)21/h3-7,12-13H,8-11H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 372.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 17492839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).