4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde

C15H25N3OS — CID 62889768

IUPAC4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCN(C)CC1CCCN1c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C15H25N3OS/c1-15(2,3)13-12(10-19)20-14(16-13)18-8-6-7-11(18)9-17(4)5/h10-11H,6-9H2,1-5H3
InChIKeyQRTXKJQXFXVEKW-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.78
Rot. Bonds4

About 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde

4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 62889768) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID62889768
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCN(C)CC1CCCN1c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C15H25N3OS/c1-15(2,3)13-12(10-19)20-14(16-13)18-8-6-7-11(18)9-17(4)5/h10-11H,6-9H2,1-5H3
InChIKeyQRTXKJQXFXVEKW-UHFFFAOYSA-N
XLogP2.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-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

Related Compounds

4-tert-butyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-5-carbaldehyde
CID 79933488
4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 63513238
4-ethyl-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62766614
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62888931
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62888058
N-[[2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62888934
4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63513748
1-[1-(4-chloro-1,3-thiazol-2-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 83155383
4-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62765410
4-tert-butyl-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-thiazole-5-carbaldehyde
CID 62765939
2-(2-ethylpyrrolidin-1-yl)-4-phenyl-1,3-thiazole-5-carbaldehyde
CID 62765917
2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 104692508

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 62889768) is 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is CN(C)CC1CCCN1c1nc(C(C)(C)C)c(C=O)s1.
What is the InChIKey of 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is QRTXKJQXFXVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-15(2,3)13-12(10-19)20-14(16-13)18-8-6-7-11(18)9-17(4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 295.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 62889768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).