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

C16H25N3OS — CID 79933488

IUPAC4-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
SMILESCC1CN2CCCC2CN1c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C16H25N3OS/c1-11-8-18-7-5-6-12(18)9-19(11)15-17-14(16(2,3)4)13(10-20)21-15/h10-12H,5-9H2,1-4H3
InChIKeyCQMNTRJFPBKDKU-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.93
Rot. Bonds2

About 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

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 (PubChem CID 79933488) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID79933488
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name4-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
SMILESCC1CN2CCCC2CN1c1nc(C(C)(C)C)c(C=O)s1
InChIInChI=1S/C16H25N3OS/c1-11-8-18-7-5-6-12(18)9-19(11)15-17-14(16(2,3)4)13(10-20)21-15/h10-12H,5-9H2,1-4H3
InChIKeyCQMNTRJFPBKDKU-UHFFFAOYSA-N
XLogP2.93
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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'}

Analyze 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 with MolForge

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Related Compounds

4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63513748
4-tert-butyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62889768
4-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62765410
5-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1,3,4-thiadiazol-2-amine
CID 154565619
4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 63513238
methyl 5-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-4-carboxylate
CID 115424829
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-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 79919407
N-[[4-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 79933512
4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63002785
N-ethyl-1-[4-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]ethanamine
CID 79933400
4-chloro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazole
CID 83156244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN2CCCC2CN1c1nc(C(C)(C)C)c(C=O)s1.
What is the InChIKey of 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?
The InChIKey is CQMNTRJFPBKDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-11-8-18-7-5-6-12(18)9-19(11)15-17-14(16(2,3)4)13(10-20)21-15/h10-12H,5-9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 307.46 g/mol, XLogP of 2.93, 2 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-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79933488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).