1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

C17H19FN2O2S — CID 39969743

IUPAC1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C17H19FN2O2S/c1-11(2)16(21)19-5-7-20(8-6-19)17(22)15-9-12-3-4-13(18)10-14(12)23-15/h3-4,9-11H,5-8H2,1-2H3
InChIKeySYTRENWHOWATRT-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.98
Rot. Bonds2

About 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 39969743) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID39969743
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C17H19FN2O2S/c1-11(2)16(21)19-5-7-20(8-6-19)17(22)15-9-12-3-4-13(18)10-14(12)23-15/h3-4,9-11H,5-8H2,1-2H3
InChIKeySYTRENWHOWATRT-UHFFFAOYSA-N
XLogP2.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (CID 39969743) is 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)c2cc3ccc(F)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is SYTRENWHOWATRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-11(2)16(21)19-5-7-20(8-6-19)17(22)15-9-12-3-4-13(18)10-14(12)23-15/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 334.42 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 39969743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).