N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

C23H23N5O5S2 — CID 121128752

About N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (PubChem CID 121128752) has the molecular formula C23H23N5O5S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
• PubChem CID: 121128752
• Molecular Formula: C23H23N5O5S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
• SMILES: COc1ccc2sc(N3CC(C(=O)Nc4ccc(S(=O)(=O)Nc5onc(C)c5C)cc4)C3)nc2c1
• InChI: InChI=1S/C23H23N5O5S2/c1-13-14(2)26-33-22(13)27-35(30,31)18-7-4-16(5-8-18)24-21(29)15-11-28(12-15)23-25-19-10-17(32-3)6-9-20(19)34-23/h4-10,15,27H,11-12H2,1-3H3,(H,24,29)
• InChIKey: QPFHHZKEHZEHJT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

The IUPAC name of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (CID 121128752) is N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

What is the SMILES notation for N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

The canonical SMILES for N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is COc1ccc2sc(N3CC(C(=O)Nc4ccc(S(=O)(=O)Nc5onc(C)c5C)cc4)C3)nc2c1.

What is the InChIKey of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

The InChIKey is QPFHHZKEHZEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S2/c1-13-14(2)26-33-22(13)27-35(30,31)18-7-4-16(5-8-18)24-21(29)15-11-28(12-15)23-25-19-10-17(32-3)6-9-20(19)34-23/h4-10,15,27H,11-12H2,1-3H3,(H,24,29).

What are the key properties of N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?

N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 121128752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).