4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

C44H48BClN12O6S2 — CID 160891640

About 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 160891640) has the molecular formula C44H48BClN12O6S2 and a molecular weight of 951.34 g/mol. Its IUPAC name is 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 160891640
• Molecular Formula: C44H48BClN12O6S2
• Molecular Weight: 951.34 g/mol
• Exact Mass: 950.30
• IUPAC Name: 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Clc1nc(N2CCOCC2)c2cccn2n1
• InChI: InChI=1S/C19H18N6O2S.C15H19BN2O3S.C10H11ClN4O/c1-12(26)20-19-21-14-5-4-13(11-16(14)28-19)17-22-18(24-7-9-27-10-8-24)15-3-2-6-25(15)23-17;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;11-10-12-9(14-4-6-16-7-5-14)8-2-1-3-15(8)13-10/h2-6,11H,7-10H2,1H3,(H,20,21,26);6-8H,1-5H3,(H,17,18,19);1-3H,4-7H2
• InChIKey: SOIQAWPNPVMGID-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.34
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (CID 160891640) is 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.Clc1nc(N2CCOCC2)c2cccn2n1.

What is the InChIKey of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is SOIQAWPNPVMGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S.C15H19BN2O3S.C10H11ClN4O/c1-12(26)20-19-21-14-5-4-13(11-16(14)28-19)17-22-18(24-7-9-27-10-8-24)15-3-2-6-25(15)23-17;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;11-10-12-9(14-4-6-16-7-5-14)8-2-1-3-15(8)13-10/h2-6,11H,7-10H2,1H3,(H,20,21,26);6-8H,1-5H3,(H,17,18,19);1-3H,4-7H2.

What are the key properties of 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 951.34 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)morpholine;N-[6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 160891640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).