1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone

C15H17FN2O2S — CID 135128465

IUPAC1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(Cc2cc3cc(F)ccc3s2)CC1
InChIInChI=1S/C15H17FN2O2S/c16-12-1-2-14-11(7-12)8-13(21-14)9-17-3-5-18(6-4-17)15(20)10-19/h1-2,7-8,19H,3-6,9-10H2
InChIKeyITGJOGSENSVQPX-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.68
Rot. Bonds3

About 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 135128465) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID135128465
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(Cc2cc3cc(F)ccc3s2)CC1
InChIInChI=1S/C15H17FN2O2S/c16-12-1-2-14-11(7-12)8-13(21-14)9-17-3-5-18(6-4-17)15(20)10-19/h1-2,7-8,19H,3-6,9-10H2
InChIKeyITGJOGSENSVQPX-UHFFFAOYSA-N
XLogP1.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone (CID 135128465) is 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(Cc2cc3cc(F)ccc3s2)CC1.
What is the InChIKey of 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is ITGJOGSENSVQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c16-12-1-2-14-11(7-12)8-13(21-14)9-17-3-5-18(6-4-17)15(20)10-19/h1-2,7-8,19H,3-6,9-10H2.
What are the key properties of 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 308.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-fluoro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 135128465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).