5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole

C24H28N4S — CID 137338520

About 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole

5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole (PubChem CID 137338520) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole.

Molecular Properties

• Compound Name: 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole
• PubChem CID: 137338520
• Molecular Formula: C24H28N4S
• Molecular Weight: 404.58 g/mol
• Exact Mass: 404.20
• IUPAC Name: 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole
• SMILES: c1ccc(CCC23CN(Cc4ccccn4)CC2CN(Cc2ccns2)C3)cc1
• InChI: InChI=1S/C24H28N4S/c1-2-6-20(7-3-1)9-11-24-18-27(16-22-8-4-5-12-25-22)14-21(24)15-28(19-24)17-23-10-13-26-29-23/h1-8,10,12-13,21H,9,11,14-19H2
• InChIKey: WDJZPKVYFKSSFT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 32.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole?

The IUPAC name of 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole (CID 137338520) is 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole.

What is the SMILES notation for 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole?

The canonical SMILES for 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole is c1ccc(CCC23CN(Cc4ccccn4)CC2CN(Cc2ccns2)C3)cc1.

What is the InChIKey of 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole?

The InChIKey is WDJZPKVYFKSSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c1-2-6-20(7-3-1)9-11-24-18-27(16-22-8-4-5-12-25-22)14-21(24)15-28(19-24)17-23-10-13-26-29-23/h1-8,10,12-13,21H,9,11,14-19H2.

What are the key properties of 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole?

5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole has a molecular weight of 404.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole is sourced from PubChem (CID 137338520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).