N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C21H19N3O4S — CID 55380941

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 55380941) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• PubChem CID: 55380941
• Molecular Formula: C21H19N3O4S
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.11
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
• SMILES: O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(CN2CCCC2=O)cc1
• InChI: InChI=1S/C21H19N3O4S/c25-19-2-1-7-24(19)12-13-3-5-14(6-4-13)20(26)23-21-22-15-10-16-17(11-18(15)29-21)28-9-8-27-16/h3-6,10-11H,1-2,7-9,12H2,(H,22,23,26)
• InChIKey: KGTKPSWFLREBOA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 55380941) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(CN2CCCC2=O)cc1.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

The InChIKey is KGTKPSWFLREBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-19-2-1-7-24(19)12-13-3-5-14(6-4-13)20(26)23-21-22-15-10-16-17(11-18(15)29-21)28-9-8-27-16/h3-6,10-11H,1-2,7-9,12H2,(H,22,23,26).

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 409.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 55380941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).