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

C32H27N3O3S2 — CID 18899631

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

3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18899631) has the molecular formula C32H27N3O3S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 18899631
• Molecular Formula: C32H27N3O3S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.15
• IUPAC Name: 3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)c3ccccc3)c2)c1
• InChI: InChI=1S/C32H27N3O3S2/c1-21-14-16-22(17-15-21)28-20-39-32(34-28)35-31(37)29(23-8-4-3-5-9-23)40-27-13-7-11-25(19-27)33-30(36)24-10-6-12-26(18-24)38-2/h3-20,29H,1-2H3,(H,33,36)(H,34,35,37)
• InChIKey: JWPXGLHAJCDTCS-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 18899631) is 3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)c3ccccc3)c2)c1.

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

The InChIKey is JWPXGLHAJCDTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3S2/c1-21-14-16-22(17-15-21)28-20-39-32(34-28)35-31(37)29(23-8-4-3-5-9-23)40-27-13-7-11-25(19-27)33-30(36)24-10-6-12-26(18-24)38-2/h3-20,29H,1-2H3,(H,33,36)(H,34,35,37).

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

3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 565.72 g/mol, XLogP of 7.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).