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

C22H28N4O3S — CID 42589071

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

5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 42589071) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 42589071
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 5-(azepan-1-yl)-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(N4CCCCCC4)o3)cc2)C1
• InChI: InChI=1S/C22H28N4O3S/c1-17-7-6-14-26(16-17)30(27,28)19-10-8-18(9-11-19)21-24-20(15-23)22(29-21)25-12-4-2-3-5-13-25/h8-11,17H,2-7,12-14,16H2,1H3/t17-/m0/s1
• InChIKey: JWAPYYZYMSNBFZ-KRWDZBQOSA-N
• XLogP: 4.01
• TPSA: 90.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (CID 42589071) is 5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 5-(azepan-1-yl)-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(N4CCCCCC4)o3)cc2)C1.

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

The InChIKey is JWAPYYZYMSNBFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-17-7-6-14-26(16-17)30(27,28)19-10-8-18(9-11-19)21-24-20(15-23)22(29-21)25-12-4-2-3-5-13-25/h8-11,17H,2-7,12-14,16H2,1H3/t17-/m0/s1.

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

5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 428.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42589071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).