3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide

C31H27N3O2S — CID 58188373

About 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide

3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide (PubChem CID 58188373) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide
• PubChem CID: 58188373
• Molecular Formula: C31H27N3O2S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide
• SMILES: Cc1ccc(-c2cc(Oc3nc(-c4ccccc4)cs3)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)cc1
• InChI: InChI=1S/C31H27N3O2S/c1-20-9-12-23(13-10-20)26-15-27(30(35)33-22(3)25-14-11-21(2)32-18-25)17-28(16-26)36-31-34-29(19-37-31)24-7-5-4-6-8-24/h4-19,22H,1-3H3,(H,33,35)/t22-/m1/s1
• InChIKey: JTTDSPKMSQGTIC-JOCHJYFZSA-N
• XLogP: 7.77
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide?

The IUPAC name of 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide (CID 58188373) is 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide.

What is the SMILES notation for 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide?

The canonical SMILES for 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide is Cc1ccc(-c2cc(Oc3nc(-c4ccccc4)cs3)cc(C(=O)N[C@H](C)c3ccc(C)nc3)c2)cc1.

What is the InChIKey of 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide?

The InChIKey is JTTDSPKMSQGTIC-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-20-9-12-23(13-10-20)26-15-27(30(35)33-22(3)25-14-11-21(2)32-18-25)17-28(16-26)36-31-34-29(19-37-31)24-7-5-4-6-8-24/h4-19,22H,1-3H3,(H,33,35)/t22-/m1/s1.

What are the key properties of 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide?

3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide has a molecular weight of 505.64 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-[(4-phenyl-1,3-thiazol-2-yl)oxy]benzamide is sourced from PubChem (CID 58188373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).