tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C23H26N8O3S — CID 118110197

About tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118110197) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 118110197
• Molecular Formula: C23H26N8O3S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.18
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5nccs5)o4)c3)cn2)CC1
• InChI: InChI=1S/C23H26N8O3S/c1-23(2,3)34-22(32)30-7-4-16(5-8-30)31-13-15(12-27-31)14-10-17(18(24)26-11-14)19-28-29-20(33-19)21-25-6-9-35-21/h6,9-13,16H,4-5,7-8H2,1-3H3,(H2,24,26)
• InChIKey: CJJGELGSIASCCA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 138.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118110197) is tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5nccs5)o4)c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is CJJGELGSIASCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3S/c1-23(2,3)34-22(32)30-7-4-16(5-8-30)31-13-15(12-27-31)14-10-17(18(24)26-11-14)19-28-29-20(33-19)21-25-6-9-35-21/h6,9-13,16H,4-5,7-8H2,1-3H3,(H2,24,26).

What are the key properties of tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 494.58 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-[5-(1,3-thiazol-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118110197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).