(2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C25H24N4O2S — CID 25353707

About (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

(2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 25353707) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• PubChem CID: 25353707
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• SMILES: CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
• InChI: InChI=1S/C25H24N4O2S/c1-15-7-12-22-23(13-15)32-25(29-22)18-8-10-19(11-9-18)28-24(31)16(2)26-20-5-4-6-21(14-20)27-17(3)30/h4-14,16,26H,1-3H3,(H,27,30)(H,28,31)/t16-/m0/s1
• InChIKey: BWWIKNUVHFJQIZ-INIZCTEOSA-N
• XLogP: 5.67
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The IUPAC name of (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 25353707) is (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The canonical SMILES for (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.

What is the InChIKey of (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The InChIKey is BWWIKNUVHFJQIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15-7-12-22-23(13-15)32-25(29-22)18-8-10-19(11-9-18)28-24(31)16(2)26-20-5-4-6-21(14-20)27-17(3)30/h4-14,16,26H,1-3H3,(H,27,30)(H,28,31)/t16-/m0/s1.

What are the key properties of (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

(2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 444.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-acetamidoanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 25353707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).