N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine

C24H25N7O2S — CID 143211844

About N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine

N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine (PubChem CID 143211844) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine.

Molecular Properties

• Compound Name: N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine
• PubChem CID: 143211844
• Molecular Formula: C24H25N7O2S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.18
• IUPAC Name: N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine
• SMILES: CC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(C=O)cc1C)CC2.CNC
• InChI: InChI=1S/C22H18N6O2S.C2H7N/c1-12-9-14(11-29)3-6-18(12)28-20-15(19(27-28)17-10-23-7-8-24-17)4-5-16-21(20)31-22(26-16)25-13(2)30;1-3-2/h3,6-11H,4-5H2,1-2H3,(H,25,26,30);3H,1-2H3
• InChIKey: FOGFCNRRJSHXHK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine?

The IUPAC name of N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine (CID 143211844) is N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine.

What is the SMILES notation for N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine?

The canonical SMILES for N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cnccn3)nn1-c1ccc(C=O)cc1C)CC2.CNC.

What is the InChIKey of N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine?

The InChIKey is FOGFCNRRJSHXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S.C2H7N/c1-12-9-14(11-29)3-6-18(12)28-20-15(19(27-28)17-10-23-7-8-24-17)4-5-16-21(20)31-22(26-16)25-13(2)30;1-3-2/h3,6-11H,4-5H2,1-2H3,(H,25,26,30);3H,1-2H3.

What are the key properties of N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine?

N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine has a molecular weight of 475.58 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-formyl-2-methylphenyl)-3-pyrazin-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;N-methylmethanamine is sourced from PubChem (CID 143211844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).