tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate

C25H28N6O3 — CID 178159522

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

tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 178159522) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
• PubChem CID: 178159522
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ncc(-c3cn[nH]c3)cc2-c2nc3ccccc3o2)CC1
• InChI: InChI=1S/C25H28N6O3/c1-25(2,3)34-24(32)31-10-8-18(9-11-31)29-22-19(12-16(13-26-22)17-14-27-28-15-17)23-30-20-6-4-5-7-21(20)33-23/h4-7,12-15,18H,8-11H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: JOUIDZPVBACGHH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 178159522) is tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(-c3cn[nH]c3)cc2-c2nc3ccccc3o2)CC1.

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

The InChIKey is JOUIDZPVBACGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-25(2,3)34-24(32)31-10-8-18(9-11-31)29-22-19(12-16(13-26-22)17-14-27-28-15-17)23-30-20-6-4-5-7-21(20)33-23/h4-7,12-15,18H,8-11H2,1-3H3,(H,26,29)(H,27,28).

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

tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(1,3-benzoxazol-2-yl)-5-(1H-pyrazol-4-yl)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 178159522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).