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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Related Compounds

3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62271743
4-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
CID 111069180
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)oxane-3-carboxylic acid
CID 55241474
[(3R)-3-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]oxolan-3-yl]methanol
CID 124618782
2-[4-[[1-(bromomethyl)cyclobutyl]methyl]piperazin-1-yl]-1,3-thiazole
CID 65009413
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]furan-3-carboxylic acid
CID 43477707
3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
CID 80996624
2-[4-[(2-methylpiperidin-2-yl)methyl]piperazin-1-yl]-1,3-thiazole
CID 104594689
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
(1-aminocyclohexyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24691325

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).