ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate

C25H33FN6O3S — CID 95057059

About ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate (PubChem CID 95057059) has the molecular formula C25H33FN6O3S and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate
• PubChem CID: 95057059
• Molecular Formula: C25H33FN6O3S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.23
• IUPAC Name: ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)C1
• InChI: InChI=1S/C25H33FN6O3S/c1-6-35-22(34)17-10-8-12-31(14-17)19(33)15-30(5)24-29-32-21(28-25(2,3)4)20(27-23(32)36-24)16-9-7-11-18(26)13-16/h7,9,11,13,17,28H,6,8,10,12,14-15H2,1-5H3/t17-/m0/s1
• InChIKey: WGINKTZKCDSNNV-KRWDZBQOSA-N
• XLogP: 4.05
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate (CID 95057059) is ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CN(C)c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)C1.

What is the InChIKey of ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate?

The InChIKey is WGINKTZKCDSNNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33FN6O3S/c1-6-35-22(34)17-10-8-12-31(14-17)19(33)15-30(5)24-29-32-21(28-25(2,3)4)20(27-23(32)36-24)16-9-7-11-18(26)13-16/h7,9,11,13,17,28H,6,8,10,12,14-15H2,1-5H3/t17-/m0/s1.

What are the key properties of ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate?

ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 95057059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).