tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C28H30N8O3S — CID 68797670

About tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 68797670) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 68797670
• Molecular Formula: C28H30N8O3S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.22
• IUPAC Name: tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1nc(-c2cccc(-c3nc4sccn4c3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)no1
• InChI: InChI=1S/C28H30N8O3S/c1-17-30-24(34-39-17)19-8-5-7-18(15-19)22-23(36-13-14-40-26(36)33-22)21-10-11-29-25(32-21)31-20-9-6-12-35(16-20)27(37)38-28(2,3)4/h5,7-8,10-11,13-15,20H,6,9,12,16H2,1-4H3,(H,29,31,32)
• InChIKey: LXGVDEHDQMVQTF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 123.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 68797670) is tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nc(-c2cccc(-c3nc4sccn4c3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)no1.

What is the InChIKey of tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is LXGVDEHDQMVQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-17-30-24(34-39-17)19-8-5-7-18(15-19)22-23(36-13-14-40-26(36)33-22)21-10-11-29-25(32-21)31-20-9-6-12-35(16-20)27(37)38-28(2,3)4/h5,7-8,10-11,13-15,20H,6,9,12,16H2,1-4H3,(H,29,31,32).

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

tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 558.67 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68797670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).