1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide

C22H20N6O4S2 — CID 121127961

About 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide

1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide (PubChem CID 121127961) has the molecular formula C22H20N6O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide
• PubChem CID: 121127961
• Molecular Formula: C22H20N6O4S2
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.10
• IUPAC Name: 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide
• SMILES: COc1cccc2sc(N3CC(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)C3)nc12
• InChI: InChI=1S/C22H20N6O4S2/c1-32-17-4-2-5-18-19(17)26-22(33-18)28-12-14(13-28)20(29)25-15-6-8-16(9-7-15)34(30,31)27-21-23-10-3-11-24-21/h2-11,14H,12-13H2,1H3,(H,25,29)(H,23,24,27)
• InChIKey: QIQYONIDJQEUSM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide?

The IUPAC name of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide (CID 121127961) is 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide?

The canonical SMILES for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide is COc1cccc2sc(N3CC(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)C3)nc12.

What is the InChIKey of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide?

The InChIKey is QIQYONIDJQEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S2/c1-32-17-4-2-5-18-19(17)26-22(33-18)28-12-14(13-28)20(29)25-15-6-8-16(9-7-15)34(30,31)27-21-23-10-3-11-24-21/h2-11,14H,12-13H2,1H3,(H,25,29)(H,23,24,27).

What are the key properties of 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide?

1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-1,3-benzothiazol-2-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 121127961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).