N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C22H21N3O4S — CID 46823836

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46823836) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 46823836
• Molecular Formula: C22H21N3O4S
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.13
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(NCCc1nc2ccccc2s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C22H21N3O4S/c26-21-11-14(13-25(21)15-5-6-17-18(12-15)29-10-9-28-17)22(27)23-8-7-20-24-16-3-1-2-4-19(16)30-20/h1-6,12,14H,7-11,13H2,(H,23,27)
• InChIKey: VZDASCZIWARQMX-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 46823836) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(NCCc1nc2ccccc2s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is VZDASCZIWARQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-21-11-14(13-25(21)15-5-6-17-18(12-15)29-10-9-28-17)22(27)23-8-7-20-24-16-3-1-2-4-19(16)30-20/h1-6,12,14H,7-11,13H2,(H,23,27).

What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46823836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).