N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide

C25H21N7OS — CID 171617562

About N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (PubChem CID 171617562) has the molecular formula C25H21N7OS and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 171617562
• Molecular Formula: C25H21N7OS
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc3nc(C4(C)CC4)sc3c2)cc1
• InChI: InChI=1S/C25H21N7OS/c1-3-19(33)29-16-7-4-14(5-8-16)21-20(22-23(26)27-13-28-32(22)31-21)15-6-9-17-18(12-15)34-24(30-17)25(2)10-11-25/h3-9,12-13H,1,10-11H2,2H3,(H,29,33)(H2,26,27,28)
• InChIKey: WGZXCFIWKIKPSC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide (CID 171617562) is N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nn3ncnc(N)c3c2-c2ccc3nc(C4(C)CC4)sc3c2)cc1.

What is the InChIKey of N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

The InChIKey is WGZXCFIWKIKPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7OS/c1-3-19(33)29-16-7-4-14(5-8-16)21-20(22-23(26)27-13-28-32(22)31-21)15-6-9-17-18(12-15)34-24(30-17)25(2)10-11-25/h3-9,12-13H,1,10-11H2,2H3,(H,29,33)(H2,26,27,28).

What are the key properties of N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide has a molecular weight of 467.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[2-(1-methylcyclopropyl)-1,3-benzothiazol-6-yl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171617562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).