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

C25H29FN6OS — CID 50772220

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

2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide (PubChem CID 50772220) has the molecular formula C25H29FN6OS and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
• PubChem CID: 50772220
• Molecular Formula: C25H29FN6OS
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
• SMILES: CC(NC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3cccc(F)c3)nc2s1)c1ccccc1
• InChI: InChI=1S/C25H29FN6OS/c1-16(17-10-7-6-8-11-17)27-20(33)15-31(5)24-30-32-22(29-25(2,3)4)21(28-23(32)34-24)18-12-9-13-19(26)14-18/h6-14,16,29H,15H2,1-5H3,(H,27,33)
• InChIKey: AWOWGYXFKMGMQN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide (CID 50772220) is 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide.

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

The canonical SMILES for 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3cccc(F)c3)nc2s1)c1ccccc1.

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

The InChIKey is AWOWGYXFKMGMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6OS/c1-16(17-10-7-6-8-11-17)27-20(33)15-31(5)24-30-32-22(29-25(2,3)4)21(28-23(32)34-24)18-12-9-13-19(26)14-18/h6-14,16,29H,15H2,1-5H3,(H,27,33).

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

2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide has a molecular weight of 480.61 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 50772220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).