tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate

C28H29N5O5 — CID 53327676

About tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate (PubChem CID 53327676) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 53327676
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cccc(C(=O)Nc4nnc(-c5ccco5)o4)c3)cc2)CC1
• InChI: InChI=1S/C28H29N5O5/c1-28(2,3)38-27(35)33-15-13-32(14-16-33)22-11-9-19(10-12-22)20-6-4-7-21(18-20)24(34)29-26-31-30-25(37-26)23-8-5-17-36-23/h4-12,17-18H,13-16H2,1-3H3,(H,29,31,34)
• InChIKey: PUNVIUGIEFHYFJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 113.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate (CID 53327676) is tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cccc(C(=O)Nc4nnc(-c5ccco5)o4)c3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate?

The InChIKey is PUNVIUGIEFHYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)38-27(35)33-15-13-32(14-16-33)22-11-9-19(10-12-22)20-6-4-7-21(18-20)24(34)29-26-31-30-25(37-26)23-8-5-17-36-23/h4-12,17-18H,13-16H2,1-3H3,(H,29,31,34).

What are the key properties of tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 53327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).