2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde

C12H19N3OS — CID 63621380

IUPAC2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCCN1CCN(c2nc(C)c(C=O)s2)CC1C
InChIInChI=1S/C12H19N3OS/c1-4-14-5-6-15(7-9(14)2)12-13-10(3)11(8-16)17-12/h8-9H,4-7H2,1-3H3
InChIKeyNDGNQIPYSVJFEU-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.79
Rot. Bonds3

About 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde

2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde (PubChem CID 63621380) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
PubChem CID63621380
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCCN1CCN(c2nc(C)c(C=O)s2)CC1C
InChIInChI=1S/C12H19N3OS/c1-4-14-5-6-15(7-9(14)2)12-13-10(3)11(8-16)17-12/h8-9H,4-7H2,1-3H3
InChIKeyNDGNQIPYSVJFEU-UHFFFAOYSA-N
XLogP1.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.79
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-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde (CID 63621380) is 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde is CCN1CCN(c2nc(C)c(C=O)s2)CC1C.
What is the InChIKey of 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is NDGNQIPYSVJFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-14-5-6-15(7-9(14)2)12-13-10(3)11(8-16)17-12/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde?
2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 253.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63621380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).