4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde

C12H16F3N3OS — CID 62969689

IUPAC4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCc1nc(N2CCN(CC(F)(F)F)CC2)sc1C=O
InChIInChI=1S/C12H16F3N3OS/c1-2-9-10(7-19)20-11(16-9)18-5-3-17(4-6-18)8-12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyVAXIQAJDFVMJQG-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.20
Rot. Bonds4

About 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde

4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 62969689) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID62969689
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCCc1nc(N2CCN(CC(F)(F)F)CC2)sc1C=O
InChIInChI=1S/C12H16F3N3OS/c1-2-9-10(7-19)20-11(16-9)18-5-3-17(4-6-18)8-12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyVAXIQAJDFVMJQG-UHFFFAOYSA-N
XLogP2.20
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 62766450
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-ethyl-1,3-thiazole-5-carbaldehyde
CID 63026377
4-propyl-2-(4-propylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62766111
2-(4-ethyl-4-methylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 55158334
2-(4-tert-butylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 63514260
N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62967414
N-methyl-1-[4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine
CID 62970042
4-ethyl-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62766614
[4-propan-2-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine
CID 79380938
4-cyclopropyl-2-(4-propylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63915806
N-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62967415
2-[4-(methoxymethyl)piperidin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 63979718

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 62969689) is 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is CCc1nc(N2CCN(CC(F)(F)F)CC2)sc1C=O.
What is the InChIKey of 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is VAXIQAJDFVMJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-2-9-10(7-19)20-11(16-9)18-5-3-17(4-6-18)8-12(13,14)15/h7H,2-6,8H2,1H3.
What are the key properties of 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 307.34 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62969689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).