N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C22H23N3O2S2 — CID 46467205

About N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 46467205) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• PubChem CID: 46467205
• Molecular Formula: C22H23N3O2S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.12
• IUPAC Name: N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• SMILES: CCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(SCc3csc(C)n3)cc2)c1
• InChI: InChI=1S/C22H23N3O2S2/c1-4-21(26)24-17-8-5-14(2)20(11-17)25-22(27)16-6-9-19(10-7-16)29-13-18-12-28-15(3)23-18/h5-12H,4,13H2,1-3H3,(H,24,26)(H,25,27)
• InChIKey: GCLMDKBQRQTGSY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The IUPAC name of N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 46467205) is N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

What is the SMILES notation for N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The canonical SMILES for N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is CCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(SCc3csc(C)n3)cc2)c1.

What is the InChIKey of N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The InChIKey is GCLMDKBQRQTGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-4-21(26)24-17-8-5-14(2)20(11-17)25-22(27)16-6-9-19(10-7-16)29-13-18-12-28-15(3)23-18/h5-12H,4,13H2,1-3H3,(H,24,26)(H,25,27).

What are the key properties of N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 425.58 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-(propanoylamino)phenyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 46467205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).