4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C33H29N3O3S2 — CID 18899705

About 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18899705) has the molecular formula C33H29N3O3S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18899705
• Molecular Formula: C33H29N3O3S2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.17
• IUPAC Name: 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(C)cc4)c(C)s3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C33H29N3O3S2/c1-21-12-14-23(15-13-21)29-22(2)40-33(35-29)36-32(38)30(24-8-5-4-6-9-24)41-28-11-7-10-26(20-28)34-31(37)25-16-18-27(39-3)19-17-25/h4-20,30H,1-3H3,(H,34,37)(H,35,36,38)
• InChIKey: VYWAOFZJYNOICZ-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18899705) is 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(C)cc4)c(C)s3)c3ccccc3)c2)cc1.

What is the InChIKey of 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is VYWAOFZJYNOICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3S2/c1-21-12-14-23(15-13-21)29-22(2)40-33(35-29)36-32(38)30(24-8-5-4-6-9-24)41-28-11-7-10-26(20-28)34-31(37)25-16-18-27(39-3)19-17-25/h4-20,30H,1-3H3,(H,34,37)(H,35,36,38).

What are the key properties of 4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

4-methoxy-N-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 579.75 g/mol, XLogP of 8.16, 9 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-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).