ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate

C19H31N3O3S — CID 45248442

IUPACethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(Cc3cccs3)C(CCO)C2)CC1
InChIInChI=1S/C19H31N3O3S/c1-2-25-19(24)20-8-5-16(6-9-20)21-10-11-22(17(14-21)7-12-23)15-18-4-3-13-26-18/h3-4,13,16-17,23H,2,5-12,14-15H2,1H3
InChIKeyCLQLCTUDSWTPSX-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 45248442) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID45248442
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(Cc3cccs3)C(CCO)C2)CC1
InChIInChI=1S/C19H31N3O3S/c1-2-25-19(24)20-8-5-16(6-9-20)21-10-11-22(17(14-21)7-12-23)15-18-4-3-13-26-18/h3-4,13,16-17,23H,2,5-12,14-15H2,1H3
InChIKeyCLQLCTUDSWTPSX-UHFFFAOYSA-N
XLogP2.24
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3R)-4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 51904944
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CID 29151834
1-[4-[(3S)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 29025523
methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 29217472
ethyl 4-[3-(thiophene-2-carbonylamino)piperidin-1-yl]piperidine-1-carboxylate
CID 75239369
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45232287
ethyl 4-(1-thiophen-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 43783023
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
ethyl 4-[[2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
CID 45220056
2-[(2R)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51907458
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate (CID 45248442) is ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(Cc3cccs3)C(CCO)C2)CC1.
What is the InChIKey of ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is CLQLCTUDSWTPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-2-25-19(24)20-8-5-16(6-9-20)21-10-11-22(17(14-21)7-12-23)15-18-4-3-13-26-18/h3-4,13,16-17,23H,2,5-12,14-15H2,1H3.
What are the key properties of ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 381.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45248442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).