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

C15H24N2OS — CID 113419190

IUPAC2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N2CCC(C(C)(C)C)C2)sc1C=O
InChIInChI=1S/C15H24N2OS/c1-10(2)13-12(9-18)19-14(16-13)17-7-6-11(8-17)15(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyZQHOQCLOPCMZFY-UHFFFAOYSA-N
MW280.44 g/mol
LogP3.95
Rot. Bonds3

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

2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 113419190) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID113419190
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N2CCC(C(C)(C)C)C2)sc1C=O
InChIInChI=1S/C15H24N2OS/c1-10(2)13-12(9-18)19-14(16-13)17-7-6-11(8-17)15(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyZQHOQCLOPCMZFY-UHFFFAOYSA-N
XLogP3.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 53.95
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-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 113419190) is 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CC(C)c1nc(N2CCC(C(C)(C)C)C2)sc1C=O.
What is the InChIKey of 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZQHOQCLOPCMZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-10(2)13-12(9-18)19-14(16-13)17-7-6-11(8-17)15(3,4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 280.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 113419190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).