4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide

C24H34N4O3S — CID 124769892

About 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide

4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide (PubChem CID 124769892) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
• PubChem CID: 124769892
• Molecular Formula: C24H34N4O3S
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.24
• IUPAC Name: 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide
• SMILES: C[C@@H]1CCC[C@H](C)N1CCCNC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1
• InChI: InChI=1S/C24H34N4O3S/c1-17-5-3-6-18(2)27(17)12-4-11-25-23(30)20-9-7-19(8-10-20)13-26-14-22(29)28-16-32-15-21(28)24(26)31/h7-10,17-18,21H,3-6,11-16H2,1-2H3,(H,25,30)/t17-,18+,21-/m0/s1
• InChIKey: LKINDXDWCQDAOQ-UEXGIBASSA-N
• XLogP: 2.31
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

The IUPAC name of 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide (CID 124769892) is 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide.

What is the SMILES notation for 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

The canonical SMILES for 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide is C[C@@H]1CCC[C@H](C)N1CCCNC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1.

What is the InChIKey of 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

The InChIKey is LKINDXDWCQDAOQ-UEXGIBASSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-17-5-3-6-18(2)27(17)12-4-11-25-23(30)20-9-7-19(8-10-20)13-26-14-22(29)28-16-32-15-21(28)24(26)31/h7-10,17-18,21H,3-6,11-16H2,1-2H3,(H,25,30)/t17-,18+,21-/m0/s1.

What are the key properties of 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide?

4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide has a molecular weight of 458.63 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8aR)-5,8-dioxo-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazin-7-yl]methyl]-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]benzamide is sourced from PubChem (CID 124769892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).