3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid

C13H19N3O3S — CID 62270280

IUPAC3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCN(c3nccs3)CC2)CCOC1
InChIInChI=1S/C13H19N3O3S/c17-11(18)13(1-7-19-10-13)9-15-3-5-16(6-4-15)12-14-2-8-20-12/h2,8H,1,3-7,9-10H2,(H,17,18)
InChIKeyUPXKKOUCZBWEES-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.76
Rot. Bonds4

About 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid

3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid (PubChem CID 62270280) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
PubChem CID62270280
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCN(c3nccs3)CC2)CCOC1
InChIInChI=1S/C13H19N3O3S/c17-11(18)13(1-7-19-10-13)9-15-3-5-16(6-4-15)12-14-2-8-20-12/h2,8H,1,3-7,9-10H2,(H,17,18)
InChIKeyUPXKKOUCZBWEES-UHFFFAOYSA-N
XLogP0.76
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid (CID 62270280) is 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid is O=C(O)C1(CN2CCN(c3nccs3)CC2)CCOC1.
What is the InChIKey of 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
The InChIKey is UPXKKOUCZBWEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-11(18)13(1-7-19-10-13)9-15-3-5-16(6-4-15)12-14-2-8-20-12/h2,8H,1,3-7,9-10H2,(H,17,18).
What are the key properties of 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62270280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).