tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C28H29FN6O2S — CID 59457852

About tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 59457852) has the molecular formula C28H29FN6O2S and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 59457852
• Molecular Formula: C28H29FN6O2S
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.21
• IUPAC Name: tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1Cn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
• InChI: InChI=1S/C28H29FN6O2S/c1-28(2,3)37-27(36)33-12-4-5-20(33)16-35-22-15-18(8-11-21(22)31-25(35)30)24-23(17-6-9-19(29)10-7-17)32-26-34(24)13-14-38-26/h6-11,13-15,20H,4-5,12,16H2,1-3H3,(H2,30,31)
• InChIKey: LRTHWXKGBJXSPD-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 90.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 59457852) is tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21.

What is the InChIKey of tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is LRTHWXKGBJXSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2S/c1-28(2,3)37-27(36)33-12-4-5-20(33)16-35-22-15-18(8-11-21(22)31-25(35)30)24-23(17-6-9-19(29)10-7-17)32-26-34(24)13-14-38-26/h6-11,13-15,20H,4-5,12,16H2,1-3H3,(H2,30,31).

What are the key properties of tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 532.65 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-amino-6-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59457852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).