2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid

C18H19FN2O3S — CID 110284275

IUPAC2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccccc2F)CCN1Cc1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-15-6-2-1-4-13(15)11-21-8-7-20(12-14-5-3-9-25-14)16(18(21)24)10-17(22)23/h1-6,9,16H,7-8,10-12H2,(H,22,23)
InChIKeyTXFXUCWNRZKICM-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid

2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid (PubChem CID 110284275) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid
PubChem CID110284275
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccccc2F)CCN1Cc1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-15-6-2-1-4-13(15)11-21-8-7-20(12-14-5-3-9-25-14)16(18(21)24)10-17(22)23/h1-6,9,16H,7-8,10-12H2,(H,22,23)
InChIKeyTXFXUCWNRZKICM-UHFFFAOYSA-N
XLogP2.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid (CID 110284275) is 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccccc2F)CCN1Cc1cccs1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
The InChIKey is TXFXUCWNRZKICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-15-6-2-1-4-13(15)11-21-8-7-20(12-14-5-3-9-25-14)16(18(21)24)10-17(22)23/h1-6,9,16H,7-8,10-12H2,(H,22,23).
What are the key properties of 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid?
2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl]-3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 110284275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).