2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

C15H17N3OS — CID 1474677

IUPAC2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3OS/c19-12-14-10-16-15(20-14)18-8-6-17(7-9-18)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKeyICEJWPVGLIEGTK-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.28
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 1474677) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID1474677
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3OS/c19-12-14-10-16-15(20-14)18-8-6-17(7-9-18)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKeyICEJWPVGLIEGTK-UHFFFAOYSA-N
XLogP2.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 1474677) is 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(N2CCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ICEJWPVGLIEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c19-12-14-10-16-15(20-14)18-8-6-17(7-9-18)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 287.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 1474677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).