(3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

C22H24N6O3 — CID 51589061

About (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

(3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 51589061) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 51589061
• Molecular Formula: C22H24N6O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• IUPAC Name: (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCCC2)c2nonc12)[C@H]1CC(=O)N(Cc2cccnc2)C1
• InChI: InChI=1S/C22H24N6O3/c29-19-11-16(14-28(19)13-15-5-4-8-23-12-15)22(30)24-17-6-7-18(21-20(17)25-31-26-21)27-9-2-1-3-10-27/h4-8,12,16H,1-3,9-11,13-14H2,(H,24,30)/t16-/m0/s1
• InChIKey: JPNBXQFIPLCFRF-INIZCTEOSA-N
• XLogP: 2.60
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide (CID 51589061) is (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(N2CCCCC2)c2nonc12)[C@H]1CC(=O)N(Cc2cccnc2)C1.

What is the InChIKey of (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is JPNBXQFIPLCFRF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N6O3/c29-19-11-16(14-28(19)13-15-5-4-8-23-12-15)22(30)24-17-6-7-18(21-20(17)25-31-26-21)27-9-2-1-3-10-27/h4-8,12,16H,1-3,9-11,13-14H2,(H,24,30)/t16-/m0/s1.

What are the key properties of (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide?

(3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-oxo-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51589061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).