3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide

C22H26N4O2S — CID 91909674

About 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide (PubChem CID 91909674) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide
• PubChem CID: 91909674
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide
• SMILES: CC(C)CN1C(=O)c2cccn2CC1CNC(=O)CCc1nc2ccccc2s1
• InChI: InChI=1S/C22H26N4O2S/c1-15(2)13-26-16(14-25-11-5-7-18(25)22(26)28)12-23-20(27)9-10-21-24-17-6-3-4-8-19(17)29-21/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: CKCMNHYWKGILAX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide (CID 91909674) is 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide is CC(C)CN1C(=O)c2cccn2CC1CNC(=O)CCc1nc2ccccc2s1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?

The InChIKey is CKCMNHYWKGILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15(2)13-26-16(14-25-11-5-7-18(25)22(26)28)12-23-20(27)9-10-21-24-17-6-3-4-8-19(17)29-21/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,23,27).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide?

3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide has a molecular weight of 410.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-N-[[2-(2-methylpropyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]methyl]propanamide is sourced from PubChem (CID 91909674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).