1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one

C21H27FN6OS — CID 50825689

About 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one

1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 50825689) has the molecular formula C21H27FN6OS and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 50825689
• Molecular Formula: C21H27FN6OS
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.20
• IUPAC Name: 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
• InChI: InChI=1S/C21H27FN6OS/c1-5-16(29)26-9-11-27(12-10-26)20-25-28-18(24-21(2,3)4)17(23-19(28)30-20)14-7-6-8-15(22)13-14/h6-8,13,24H,5,9-12H2,1-4H3
• InChIKey: UZRFNJQSFDUNAE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one (CID 50825689) is 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1.

What is the InChIKey of 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

The InChIKey is UZRFNJQSFDUNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6OS/c1-5-16(29)26-9-11-27(12-10-26)20-25-28-18(24-21(2,3)4)17(23-19(28)30-20)14-7-6-8-15(22)13-14/h6-8,13,24H,5,9-12H2,1-4H3.

What are the key properties of 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one?

1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 430.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 50825689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).