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

C23H23ClN4O3S — CID 42589045

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

5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 42589045) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 42589045
• Molecular Formula: C23H23ClN4O3S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.12
• IUPAC Name: 5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
• SMILES: C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)cc2)C1
• InChI: InChI=1S/C23H23ClN4O3S/c1-16-5-4-12-28(15-16)32(29,30)19-10-8-17(9-11-19)22-27-21(13-25)23(31-22)26-14-18-6-2-3-7-20(18)24/h2-3,6-11,16,26H,4-5,12,14-15H2,1H3/t16-/m0/s1
• InChIKey: IXSAAPZKJZLMHZ-INIZCTEOSA-N
• XLogP: 4.90
• 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	470.98
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (CID 42589045) is 5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)cc2)C1.

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

The InChIKey is IXSAAPZKJZLMHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-16-5-4-12-28(15-16)32(29,30)19-10-8-17(9-11-19)22-27-21(13-25)23(31-22)26-14-18-6-2-3-7-20(18)24/h2-3,6-11,16,26H,4-5,12,14-15H2,1H3/t16-/m0/s1.

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

5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 470.98 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42589045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).