2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C26H39N7OS — CID 50772123

About 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 50772123) has the molecular formula C26H39N7OS and a molecular weight of 497.71 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• PubChem CID: 50772123
• Molecular Formula: C26H39N7OS
• Molecular Weight: 497.71 g/mol
• Exact Mass: 497.29
• IUPAC Name: 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• SMILES: CCc1ccc(-c2nc3sc(N(C)CC(=O)NCCCN4CCCC4)nn3c2NC(C)(C)C)cc1
• InChI: InChI=1S/C26H39N7OS/c1-6-19-10-12-20(13-11-19)22-23(29-26(2,3)4)33-24(28-22)35-25(30-33)31(5)18-21(34)27-14-9-17-32-15-7-8-16-32/h10-13,29H,6-9,14-18H2,1-5H3,(H,27,34)
• InChIKey: JBOPWNGSMQXJND-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 50772123) is 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide is CCc1ccc(-c2nc3sc(N(C)CC(=O)NCCCN4CCCC4)nn3c2NC(C)(C)C)cc1.

What is the InChIKey of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The InChIKey is JBOPWNGSMQXJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7OS/c1-6-19-10-12-20(13-11-19)22-23(29-26(2,3)4)33-24(28-22)35-25(30-33)31(5)18-21(34)27-14-9-17-32-15-7-8-16-32/h10-13,29H,6-9,14-18H2,1-5H3,(H,27,34).

What are the key properties of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 497.71 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 50772123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).