ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate

C20H25FN2O2S — CID 158847434

IUPACethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2cccs2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2S/c1-2-25-20(24)12-18-14-22(15-19-4-3-11-26-19)9-10-23(18)13-16-5-7-17(21)8-6-16/h3-8,11,18H,2,9-10,12-15H2,1H3
InChIKeyIYZZJQPYCUUNEF-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate

ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate (PubChem CID 158847434) has the molecular formula C20H25FN2O2S and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate
PubChem CID158847434
Molecular FormulaC20H25FN2O2S
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC Nameethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate
SMILESCCOC(=O)CC1CN(Cc2cccs2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2S/c1-2-25-20(24)12-18-14-22(15-19-4-3-11-26-19)9-10-23(18)13-16-5-7-17(21)8-6-16/h3-8,11,18H,2,9-10,12-15H2,1H3
InChIKeyIYZZJQPYCUUNEF-UHFFFAOYSA-N
XLogP3.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate (CID 158847434) is ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate is CCOC(=O)CC1CN(Cc2cccs2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate?
The InChIKey is IYZZJQPYCUUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2S/c1-2-25-20(24)12-18-14-22(15-19-4-3-11-26-19)9-10-23(18)13-16-5-7-17(21)8-6-16/h3-8,11,18H,2,9-10,12-15H2,1H3.
What are the key properties of ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate?
ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 376.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 158847434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).