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

C13H19N3O2S — CID 62275794

IUPAC3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
SMILESO=CC1(CN2CCN(c3nccs3)CC2)CCOC1
InChIInChI=1S/C13H19N3O2S/c17-10-13(1-7-18-11-13)9-15-3-5-16(6-4-15)12-14-2-8-19-12/h2,8,10H,1,3-7,9,11H2
InChIKeyKAJJFVNLNHGZPI-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.87
Rot. Bonds4

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

3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde (PubChem CID 62275794) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
PubChem CID62275794
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
SMILESO=CC1(CN2CCN(c3nccs3)CC2)CCOC1
InChIInChI=1S/C13H19N3O2S/c17-10-13(1-7-18-11-13)9-15-3-5-16(6-4-15)12-14-2-8-19-12/h2,8,10H,1,3-7,9,11H2
InChIKeyKAJJFVNLNHGZPI-UHFFFAOYSA-N
XLogP0.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-carbaldehyde?
The IUPAC name of 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde (CID 62275794) is 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde is O=CC1(CN2CCN(c3nccs3)CC2)CCOC1.
What is the InChIKey of 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
The InChIKey is KAJJFVNLNHGZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-10-13(1-7-18-11-13)9-15-3-5-16(6-4-15)12-14-2-8-19-12/h2,8,10H,1,3-7,9,11H2.
What are the key properties of 3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde?
3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde has a molecular weight of 281.38 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 62275794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).