N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide

C21H19N5O3S — CID 87043859

About N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 87043859) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 87043859
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CCc1noc2ncc(C(=O)N3CCCC3C(=O)Nc3nc4ccccc4s3)cc12
• InChI: InChI=1S/C21H19N5O3S/c1-2-14-13-10-12(11-22-19(13)29-25-14)20(28)26-9-5-7-16(26)18(27)24-21-23-15-6-3-4-8-17(15)30-21/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3,(H,23,24,27)
• InChIKey: DRHGIENWUGSOLY-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide (CID 87043859) is N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide is CCc1noc2ncc(C(=O)N3CCCC3C(=O)Nc3nc4ccccc4s3)cc12.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is DRHGIENWUGSOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-2-14-13-10-12(11-22-19(13)29-25-14)20(28)26-9-5-7-16(26)18(27)24-21-23-15-6-3-4-8-17(15)30-21/h3-4,6,8,10-11,16H,2,5,7,9H2,1H3,(H,23,24,27).

What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide?

N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-1-(3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87043859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).