3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one

C21H18FN3O3S — CID 166200032

IUPAC3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)[nH]c2=O)CC1
InChIInChI=1S/C21H18FN3O3S/c22-15-5-3-14(4-6-15)20(27)24-9-11-25(12-10-24)21(28)16-7-8-17(23-19(16)26)18-2-1-13-29-18/h1-8,13H,9-12H2,(H,23,26)
InChIKeyOEEGSFRPOGLFKA-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.84
Rot. Bonds3

About 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one

3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one (PubChem CID 166200032) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one
PubChem CID166200032
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one
SMILESO=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)[nH]c2=O)CC1
InChIInChI=1S/C21H18FN3O3S/c22-15-5-3-14(4-6-15)20(27)24-9-11-25(12-10-24)21(28)16-7-8-17(23-19(16)26)18-2-1-13-29-18/h1-8,13H,9-12H2,(H,23,26)
InChIKeyOEEGSFRPOGLFKA-UHFFFAOYSA-N
XLogP2.84
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one?
The IUPAC name of 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one (CID 166200032) is 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one is O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)[nH]c2=O)CC1.
What is the InChIKey of 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one?
The InChIKey is OEEGSFRPOGLFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-15-5-3-14(4-6-15)20(27)24-9-11-25(12-10-24)21(28)16-7-8-17(23-19(16)26)18-2-1-13-29-18/h1-8,13H,9-12H2,(H,23,26).
What are the key properties of 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one?
3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one has a molecular weight of 411.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-6-thiophen-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 166200032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).