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

C15H24N2OS — CID 104692508

IUPAC2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCCC1CCCCCN1c1nc(C(C)C)c(C=O)s1
InChIInChI=1S/C15H24N2OS/c1-4-12-8-6-5-7-9-17(12)15-16-14(11(2)3)13(10-18)19-15/h10-12H,4-9H2,1-3H3
InChIKeyJVCWGIUBQWTCCP-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.24
Rot. Bonds4

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

2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 104692508) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID104692508
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCCC1CCCCCN1c1nc(C(C)C)c(C=O)s1
InChIInChI=1S/C15H24N2OS/c1-4-12-8-6-5-7-9-17(12)15-16-14(11(2)3)13(10-18)19-15/h10-12H,4-9H2,1-3H3
InChIKeyJVCWGIUBQWTCCP-UHFFFAOYSA-N
XLogP4.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 104692508) is 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CCC1CCCCCN1c1nc(C(C)C)c(C=O)s1.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is JVCWGIUBQWTCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-4-12-8-6-5-7-9-17(12)15-16-14(11(2)3)13(10-18)19-15/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 280.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 104692508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).