5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile

C24H26N4O3S — CID 42589040

About 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile

5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 42589040) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 42589040
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
• SMILES: Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1
• InChI: InChI=1S/C24H26N4O3S/c1-17-5-7-19(8-6-17)15-26-24-22(14-25)27-23(31-24)20-9-11-21(12-10-20)32(29,30)28-13-3-4-18(2)16-28/h5-12,18,26H,3-4,13,15-16H2,1-2H3/t18-/m1/s1
• InChIKey: WONQEMGXIROSRZ-GOSISDBHSA-N
• XLogP: 4.55
• TPSA: 99.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (CID 42589040) is 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc2C#N)cc1.

What is the InChIKey of 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is WONQEMGXIROSRZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-17-5-7-19(8-6-17)15-26-24-22(14-25)27-23(31-24)20-9-11-21(12-10-20)32(29,30)28-13-3-4-18(2)16-28/h5-12,18,26H,3-4,13,15-16H2,1-2H3/t18-/m1/s1.

What are the key properties of 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile?

5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 450.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42589040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).