N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

C22H20N6O3S — CID 86982604

About N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 86982604) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 86982604
• Molecular Formula: C22H20N6O3S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.13
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1nc2ccccc2s1)C1CCCN1C(=O)CCc1nc(-c2ccccn2)no1
• InChI: InChI=1S/C22H20N6O3S/c29-19(11-10-18-25-20(27-31-18)15-7-3-4-12-23-15)28-13-5-8-16(28)21(30)26-22-24-14-6-1-2-9-17(14)32-22/h1-4,6-7,9,12,16H,5,8,10-11,13H2,(H,24,26,30)
• InChIKey: HXFQAJDUKJQCOD-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 114.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (CID 86982604) is N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is O=C(Nc1nc2ccccc2s1)C1CCCN1C(=O)CCc1nc(-c2ccccn2)no1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HXFQAJDUKJQCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c29-19(11-10-18-25-20(27-31-18)15-7-3-4-12-23-15)28-13-5-8-16(28)21(30)26-22-24-14-6-1-2-9-17(14)32-22/h1-4,6-7,9,12,16H,5,8,10-11,13H2,(H,24,26,30).

What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?

N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-1-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86982604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).