4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde

C16H25N3OS — CID 63513748

IUPAC4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(C)c1nc(N2CCC(N3CCCC3)C2)sc1C=O
InChIInChI=1S/C16H25N3OS/c1-16(2,3)14-13(11-20)21-15(17-14)19-9-6-12(10-19)18-7-4-5-8-18/h11-12H,4-10H2,1-3H3
InChIKeyPTINXNJSBORUMQ-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.93
Rot. Bonds3

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

4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 63513748) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID63513748
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(C)c1nc(N2CCC(N3CCCC3)C2)sc1C=O
InChIInChI=1S/C16H25N3OS/c1-16(2,3)14-13(11-20)21-15(17-14)19-9-6-12(10-19)18-7-4-5-8-18/h11-12H,4-10H2,1-3H3
InChIKeyPTINXNJSBORUMQ-UHFFFAOYSA-N
XLogP2.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 63513238
2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 79396667
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-(3,5-dimethylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62765410
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-tert-butyl-1,3-thiazol-5-yl]methanol
CID 79937237
4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63002785
2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 55160118
2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole
CID 133454456
4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62889768
6-tert-butyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazole
CID 97262688
methyl 5-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115424355
2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 113419190

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 63513748) is 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde is CC(C)(C)c1nc(N2CCC(N3CCCC3)C2)sc1C=O.
What is the InChIKey of 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is PTINXNJSBORUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-16(2,3)14-13(11-20)21-15(17-14)19-9-6-12(10-19)18-7-4-5-8-18/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 307.46 g/mol, XLogP of 2.93, 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-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63513748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).