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

C13H18LiN3O4S — CID 134518958

IUPAClithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)[O-])s2)CC1.[Li+]
InChIInChI=1S/C13H19N3O4S.Li/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18;/h8H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyHFMWIDQYTDLTCQ-UHFFFAOYSA-M
MW319.31 g/mol
LogP-2.43
Rot. Bonds2

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

lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate (PubChem CID 134518958) has the molecular formula C13H18LiN3O4S and a molecular weight of 319.31 g/mol. Its IUPAC name is lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namelithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
PubChem CID134518958
Molecular FormulaC13H18LiN3O4S
Molecular Weight319.31 g/mol
Exact Mass319.12
IUPAC Namelithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)[O-])s2)CC1.[Li+]
InChIInChI=1S/C13H19N3O4S.Li/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18;/h8H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1
InChIKeyHFMWIDQYTDLTCQ-UHFFFAOYSA-M
XLogP-2.43
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate (CID 134518958) is lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)[O-])s2)CC1.[Li+].
What is the InChIKey of lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is HFMWIDQYTDLTCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N3O4S.Li/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18;/h8H,4-7H2,1-3H3,(H,17,18);/q;+1/p-1.
What are the key properties of lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 319.31 g/mol, XLogP of -2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 134518958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).