3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide

C25H23N3O3S — CID 17226192

About 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide

3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide (PubChem CID 17226192) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide
• PubChem CID: 17226192
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide
• SMILES: COc1cccc(C(=O)NCCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
• InChI: InChI=1S/C25H23N3O3S/c1-16-6-11-21-22(14-16)32-25(28-21)17-7-9-19(10-8-17)27-23(29)12-13-26-24(30)18-4-3-5-20(15-18)31-2/h3-11,14-15H,12-13H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: DSWJRQHYBMWLMU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide?

The IUPAC name of 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide (CID 17226192) is 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide?

The canonical SMILES for 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide is COc1cccc(C(=O)NCCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.

What is the InChIKey of 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide?

The InChIKey is DSWJRQHYBMWLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16-6-11-21-22(14-16)32-25(28-21)17-7-9-19(10-8-17)27-23(29)12-13-26-24(30)18-4-3-5-20(15-18)31-2/h3-11,14-15H,12-13H2,1-2H3,(H,26,30)(H,27,29).

What are the key properties of 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide?

3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 17226192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).