1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

C20H17N3O6S2 — CID 90512891

About 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (PubChem CID 90512891) has the molecular formula C20H17N3O6S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
• PubChem CID: 90512891
• Molecular Formula: C20H17N3O6S2
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.06
• IUPAC Name: 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
• SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)C3CN(C(=O)c4ccc5c(c4)OCO5)C3)sc2c1
• InChI: InChI=1S/C20H17N3O6S2/c1-31(26,27)13-3-4-14-17(7-13)30-20(21-14)22-18(24)12-8-23(9-12)19(25)11-2-5-15-16(6-11)29-10-28-15/h2-7,12H,8-10H2,1H3,(H,21,22,24)
• InChIKey: QGHDMNNHUZGYRZ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (CID 90512891) is 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CN(C(=O)c4ccc5c(c4)OCO5)C3)sc2c1.

What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

The InChIKey is QGHDMNNHUZGYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S2/c1-31(26,27)13-3-4-14-17(7-13)30-20(21-14)22-18(24)12-8-23(9-12)19(25)11-2-5-15-16(6-11)29-10-28-15/h2-7,12H,8-10H2,1H3,(H,21,22,24).

What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 90512891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).