lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

C17H18LiN3O4S — CID 118902878

IUPAClithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(=O)[O-])s2)CC1.[Li+]
InChIInChI=1S/C17H19N3O4S.Li/c1-11(12-2-3-13-14(8-12)24-10-23-13)19-4-6-20(7-5-19)17-18-9-15(25-17)16(21)22;/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyNNJXDPHXOMTRFP-UHFFFAOYSA-M
MW367.36 g/mol
LogP-1.88
Rot. Bonds4

About lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate

lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 118902878) has the molecular formula C17H18LiN3O4S and a molecular weight of 367.36 g/mol. Its IUPAC name is lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namelithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID118902878
Molecular FormulaC17H18LiN3O4S
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namelithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(=O)[O-])s2)CC1.[Li+]
InChIInChI=1S/C17H19N3O4S.Li/c1-11(12-2-3-13-14(8-12)24-10-23-13)19-4-6-20(7-5-19)17-18-9-15(25-17)16(21)22;/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyNNJXDPHXOMTRFP-UHFFFAOYSA-M
XLogP-1.88
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]butan-1-one
CID 155378039
[2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118903025
[2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 118911289
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
2-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 118902926
ethyl 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 118902991
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 118911328
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-4-tert-butyl-1,3-thiazole
CID 118911102
N-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]formamide
CID 166654969
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 117086746

Frequently Asked Questions

What is the IUPAC name of lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 118902878) is lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is CC(c1ccc2c(c1)OCO2)N1CCN(c2ncc(C(=O)[O-])s2)CC1.[Li+].
What is the InChIKey of lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is NNJXDPHXOMTRFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3O4S.Li/c1-11(12-2-3-13-14(8-12)24-10-23-13)19-4-6-20(7-5-19)17-18-9-15(25-17)16(21)22;/h2-3,8-9,11H,4-7,10H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate?
lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 367.36 g/mol, XLogP of -1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118902878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).