methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate

C20H26N2O3S — CID 29217472

IUPACmethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1
InChIInChI=1S/C20H26N2O3S/c1-25-20(24)17-6-4-16(5-7-17)13-21-9-10-22(18(14-21)8-11-23)15-19-3-2-12-26-19/h2-7,12,18,23H,8-11,13-15H2,1H3/t18-/m0/s1
InChIKeyZRAXCDJUIKMRST-SFHVURJKSA-N
MW374.51 g/mol
LogP2.60
Rot. Bonds7

About methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate

methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate (PubChem CID 29217472) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
PubChem CID29217472
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namemethyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1
InChIInChI=1S/C20H26N2O3S/c1-25-20(24)17-6-4-16(5-7-17)13-21-9-10-22(18(14-21)8-11-23)15-19-3-2-12-26-19/h2-7,12,18,23H,8-11,13-15H2,1H3/t18-/m0/s1
InChIKeyZRAXCDJUIKMRST-SFHVURJKSA-N
XLogP2.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 45180164
methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 98566048
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45232287
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
methyl 4-[[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 45228984
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]phenyl]imidazolidin-2-one
CID 45192912
2-[(2S)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 95188636
2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 45216279
2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 45231377
2-[(2S)-4-(1H-pyrazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29212757
2-[(2R)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51907458
2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 28872070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate (CID 29217472) is methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(Cc3cccs3)[C@@H](CCO)C2)cc1.
What is the InChIKey of methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is ZRAXCDJUIKMRST-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-25-20(24)17-6-4-16(5-7-17)13-21-9-10-22(18(14-21)8-11-23)15-19-3-2-12-26-19/h2-7,12,18,23H,8-11,13-15H2,1H3/t18-/m0/s1.
What are the key properties of methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate?
methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 374.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 29217472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).