4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

C₁₄H₂₀N₂O₂S — CID 63916614

About 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde

4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 63916614) has the molecular formula C₁₄H₂₀N₂O₂S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
• PubChem CID: 63916614
• Molecular Formula: C₁₄H₂₀N₂O₂S
• Molecular Weight: 280.39 g/mol
• Exact Mass: 280.12
• IUPAC Name: 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
• SMILES: CN(CC1CCOCC1)c1nc(C2CC2)c(C=O)s1
• InChI: InChI=1S/C14H20N2O2S/c1-16(8-10-4-6-18-7-5-10)14-15-13(11-2-3-11)12(9-17)19-14/h9-11H,2-8H2,1H3
• InChIKey: LEXHYTZHFQXQCN-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.39
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?

The IUPAC name of 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 63916614) is 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde.

What is the SMILES notation for 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?

The canonical SMILES for 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is CN(CC1CCOCC1)c1nc(C2CC2)c(C=O)s1.

What is the InChIKey of 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?

The InChIKey is LEXHYTZHFQXQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-16(8-10-4-6-18-7-5-10)14-15-13(11-2-3-11)12(9-17)19-14/h9-11H,2-8H2,1H3.

What are the key properties of 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde?

4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 280.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63916614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63916614 — identifiers, structure, computed properties (public domain)

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