2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

C26H32N6OS — CID 164572067

About 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164572067) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 164572067
• Molecular Formula: C26H32N6OS
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.24
• IUPAC Name: 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CNC4CC4)cc3)nn12
• InChI: InChI=1S/C26H32N6OS/c1-3-31(4-2)15-5-14-27-25(33)20-10-13-22-23(16-20)34-26-29-24(30-32(22)26)19-8-6-18(7-9-19)17-28-21-11-12-21/h6-10,13,16,21,28H,3-5,11-12,14-15,17H2,1-2H3,(H,27,33)
• InChIKey: GKBBKPWWKAAHNL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (CID 164572067) is 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(CNC4CC4)cc3)nn12.

What is the InChIKey of 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is GKBBKPWWKAAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6OS/c1-3-31(4-2)15-5-14-27-25(33)20-10-13-22-23(16-20)34-26-29-24(30-32(22)26)19-8-6-18(7-9-19)17-28-21-11-12-21/h6-10,13,16,21,28H,3-5,11-12,14-15,17H2,1-2H3,(H,27,33).

What are the key properties of 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164572067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).