4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide

C30H32N6O4 — CID 118454291

About 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide

4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide (PubChem CID 118454291) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide
• PubChem CID: 118454291
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide
• SMILES: N#CCN1CCC(c2nnc(-c3ccc(CN4CCCC4=O)c(Oc4ccc(C(=O)NC5CC5)cc4)c3)o2)CC1
• InChI: InChI=1S/C30H32N6O4/c31-13-17-35-15-11-21(12-16-35)29-33-34-30(40-29)22-3-4-23(19-36-14-1-2-27(36)37)26(18-22)39-25-9-5-20(6-10-25)28(38)32-24-7-8-24/h3-6,9-10,18,21,24H,1-2,7-8,11-12,14-17,19H2,(H,32,38)
• InChIKey: QDABYYZJKWORLW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 124.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide?

The IUPAC name of 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide (CID 118454291) is 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide.

What is the SMILES notation for 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide?

The canonical SMILES for 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide is N#CCN1CCC(c2nnc(-c3ccc(CN4CCCC4=O)c(Oc4ccc(C(=O)NC5CC5)cc4)c3)o2)CC1.

What is the InChIKey of 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide?

The InChIKey is QDABYYZJKWORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c31-13-17-35-15-11-21(12-16-35)29-33-34-30(40-29)22-3-4-23(19-36-14-1-2-27(36)37)26(18-22)39-25-9-5-20(6-10-25)28(38)32-24-7-8-24/h3-6,9-10,18,21,24H,1-2,7-8,11-12,14-17,19H2,(H,32,38).

What are the key properties of 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide?

4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide has a molecular weight of 540.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[1-(cyanomethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]-N-cyclopropylbenzamide is sourced from PubChem (CID 118454291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).