4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C26H23N3O3S2 — CID 18912987

About 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18912987) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18912987
• Molecular Formula: C26H23N3O3S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(C)cs3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C26H23N3O3S2/c1-17-16-33-26(27-17)29-25(31)23(18-7-4-3-5-8-18)34-22-10-6-9-20(15-22)28-24(30)19-11-13-21(32-2)14-12-19/h3-16,23H,1-2H3,(H,28,30)(H,27,29,31)
• InChIKey: SHTGHCSUOPELDK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18912987) is 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(C)cs3)c3ccccc3)c2)cc1.

What is the InChIKey of 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is SHTGHCSUOPELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-17-16-33-26(27-17)29-25(31)23(18-7-4-3-5-8-18)34-22-10-6-9-20(15-22)28-24(30)19-11-13-21(32-2)14-12-19/h3-16,23H,1-2H3,(H,28,30)(H,27,29,31).

What are the key properties of 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 489.62 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18912987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).