lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

C12H16LiN3O3S — CID 163368408

IUPAClithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCC(=O)Nc1ncc(CN2CCCC(C(=O)[O-])C2)s1.[Li+]
InChIInChI=1S/C12H17N3O3S.Li/c1-8(16)14-12-13-5-10(19-12)7-15-4-2-3-9(6-15)11(17)18;/h5,9H,2-4,6-7H2,1H3,(H,17,18)(H,13,14,16);/q;+1/p-1
InChIKeyXTLVGRNUGNVGMX-UHFFFAOYSA-M
MW289.29 g/mol
LogP-2.93
Rot. Bonds4

About lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate

lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 163368408) has the molecular formula C12H16LiN3O3S and a molecular weight of 289.29 g/mol. Its IUPAC name is lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namelithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
PubChem CID163368408
Molecular FormulaC12H16LiN3O3S
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namelithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCC(=O)Nc1ncc(CN2CCCC(C(=O)[O-])C2)s1.[Li+]
InChIInChI=1S/C12H17N3O3S.Li/c1-8(16)14-12-13-5-10(19-12)7-15-4-2-3-9(6-15)11(17)18;/h5,9H,2-4,6-7H2,1H3,(H,17,18)(H,13,14,16);/q;+1/p-1
InChIKeyXTLVGRNUGNVGMX-UHFFFAOYSA-M
XLogP-2.93
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-2.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate (CID 163368408) is lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is CC(=O)Nc1ncc(CN2CCCC(C(=O)[O-])C2)s1.[Li+].
What is the InChIKey of lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is XTLVGRNUGNVGMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N3O3S.Li/c1-8(16)14-12-13-5-10(19-12)7-15-4-2-3-9(6-15)11(17)18;/h5,9H,2-4,6-7H2,1H3,(H,17,18)(H,13,14,16);/q;+1/p-1.
What are the key properties of lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate?
lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 289.29 g/mol, XLogP of -2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 163368408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).