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

C14H23N3OS — CID 63513238

IUPAC4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCN(C)C1CCN(c2nc(C(C)(C)C)c(C=O)s2)C1
InChIInChI=1S/C14H23N3OS/c1-14(2,3)12-11(9-18)19-13(15-12)17-7-6-10(8-17)16(4)5/h9-10H,6-8H2,1-5H3
InChIKeyZRQZOVNIBRLVKT-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.39
Rot. Bonds3

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

4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 63513238) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID63513238
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
SMILESCN(C)C1CCN(c2nc(C(C)(C)C)c(C=O)s2)C1
InChIInChI=1S/C14H23N3OS/c1-14(2,3)12-11(9-18)19-13(15-12)17-7-6-10(8-17)16(4)5/h9-10H,6-8H2,1-5H3
InChIKeyZRQZOVNIBRLVKT-UHFFFAOYSA-N
XLogP2.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde (CID 63513238) is 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is CN(C)C1CCN(c2nc(C(C)(C)C)c(C=O)s2)C1.
What is the InChIKey of 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZRQZOVNIBRLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-14(2,3)12-11(9-18)19-13(15-12)17-7-6-10(8-17)16(4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 281.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63513238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).