N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

C19H19N3O5S3 — CID 55368494

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 55368494) has the molecular formula C19H19N3O5S3 and a molecular weight of 465.58 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
• PubChem CID: 55368494
• Molecular Formula: C19H19N3O5S3
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.05
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
• SMILES: O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C19H19N3O5S3/c23-17(9-12-3-4-18(28-12)30(24,25)22-5-1-2-6-22)21-19-20-13-10-14-15(11-16(13)29-19)27-8-7-26-14/h3-4,10-11H,1-2,5-9H2,(H,20,21,23)
• InChIKey: RWMYOBNPEALPEI-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 55368494) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?

The InChIKey is RWMYOBNPEALPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S3/c23-17(9-12-3-4-18(28-12)30(24,25)22-5-1-2-6-22)21-19-20-13-10-14-15(11-16(13)29-19)27-8-7-26-14/h3-4,10-11H,1-2,5-9H2,(H,20,21,23).

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 55368494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).