4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde

C13H22N2OS — CID 55112984

IUPAC4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCN(CC)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C13H22N2OS/c1-6-8-15(7-2)12-14-11(13(3,4)5)10(9-16)17-12/h9H,6-8H2,1-5H3
InChIKeyMEZVUKGKBOWDEY-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.49
Rot. Bonds5

About 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde

4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 55112984) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID55112984
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCN(CC)c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C13H22N2OS/c1-6-8-15(7-2)12-14-11(13(3,4)5)10(9-16)17-12/h9H,6-8H2,1-5H3
InChIKeyMEZVUKGKBOWDEY-UHFFFAOYSA-N
XLogP3.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde (CID 55112984) is 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde is CCCN(CC)c1nc(C(C)(C)C)c(C=O)s1.
What is the InChIKey of 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is MEZVUKGKBOWDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-6-8-15(7-2)12-14-11(13(3,4)5)10(9-16)17-12/h9H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 254.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[ethyl(propyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 55112984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).