3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

C27H29N7O3 — CID 134478623

About 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide

3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (PubChem CID 134478623) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
• PubChem CID: 134478623
• Molecular Formula: C27H29N7O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.23
• IUPAC Name: 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
• SMILES: [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4cccc(C#N)c4)CC3)n2)cc1NC(C)C
• InChI: InChI=1S/C27H29N7O3/c1-17(2)31-23-13-20(6-7-22(23)15-29)25-32-27(37-33-25)19-8-10-34(11-9-19)24(35)16-30-26(36)21-5-3-4-18(12-21)14-28/h3-7,12-13,15,17,19,29,31H,8-11,16H2,1-2H3,(H,30,36)/b29-15+
• InChIKey: FDTYADMRXBYPGI-WKULSOCRSA-N
• XLogP: 3.56
• TPSA: 148.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide (CID 134478623) is 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)CNC(=O)c4cccc(C#N)c4)CC3)n2)cc1NC(C)C.

What is the InChIKey of 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

The InChIKey is FDTYADMRXBYPGI-WKULSOCRSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-17(2)31-23-13-20(6-7-22(23)15-29)25-32-27(37-33-25)19-8-10-34(11-9-19)24(35)16-30-26(36)21-5-3-4-18(12-21)14-28/h3-7,12-13,15,17,19,29,31H,8-11,16H2,1-2H3,(H,30,36)/b29-15+.

What are the key properties of 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide?

3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 499.58 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 134478623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).