(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone

C17H21FN2O2S — CID 95327546

IUPAC(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C[C@@H](C)O)CC2)sc2cccc(F)c12
InChIInChI=1S/C17H21FN2O2S/c1-11(21)10-19-6-8-20(9-7-19)17(22)16-12(2)15-13(18)4-3-5-14(15)23-16/h3-5,11,21H,6-10H2,1-2H3/t11-/m1/s1
InChIKeyWWUGIDBYIUJAEY-LLVKDONJSA-N
MW336.43 g/mol
LogP2.49
Rot. Bonds3

About (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone

(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 95327546) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID95327546
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(C[C@@H](C)O)CC2)sc2cccc(F)c12
InChIInChI=1S/C17H21FN2O2S/c1-11(21)10-19-6-8-20(9-7-19)17(22)16-12(2)15-13(18)4-3-5-14(15)23-16/h3-5,11,21H,6-10H2,1-2H3/t11-/m1/s1
InChIKeyWWUGIDBYIUJAEY-LLVKDONJSA-N
XLogP2.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 95327546) is (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(C[C@@H](C)O)CC2)sc2cccc(F)c12.
What is the InChIKey of (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is WWUGIDBYIUJAEY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-11(21)10-19-6-8-20(9-7-19)17(22)16-12(2)15-13(18)4-3-5-14(15)23-16/h3-5,11,21H,6-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone?
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 336.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methyl-1-benzothiophen-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95327546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).