3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C29H31N7O2S — CID 123844805

About 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 123844805) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 123844805
• Molecular Formula: C29H31N7O2S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• SMILES: C/N=C/c1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCOCC4)CC5)c3)nn2)cc1
• InChI: InChI=1S/C29H31N7O2S/c1-30-17-20-5-7-22(8-6-20)26-19-36(34-33-26)18-21-3-2-4-23(15-21)28(37)32-29-31-25-10-9-24(16-27(25)39-29)35-11-13-38-14-12-35/h2-8,15,17,19,24H,9-14,16,18H2,1H3,(H,31,32,37)/b30-17+
• InChIKey: AGYLDFWNUKBWOV-OCSSWDANSA-N
• XLogP: 3.94
• TPSA: 97.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 123844805) is 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is C/N=C/c1ccc(-c2cn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCOCC4)CC5)c3)nn2)cc1.

What is the InChIKey of 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is AGYLDFWNUKBWOV-OCSSWDANSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-30-17-20-5-7-22(8-6-20)26-19-36(34-33-26)18-21-3-2-4-23(15-21)28(37)32-29-31-25-10-9-24(16-27(25)39-29)35-11-13-38-14-12-35/h2-8,15,17,19,24H,9-14,16,18H2,1H3,(H,31,32,37)/b30-17+.

What are the key properties of 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 541.68 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(methyliminomethyl)phenyl]triazol-1-yl]methyl]-N-(6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 123844805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).