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

C26H30N4O5S — CID 51858787

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

5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 51858787) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 51858787
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
• SMILES: COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1OC
• InChI: InChI=1S/C26H30N4O5S/c1-18-5-4-14-30(17-18)36(31,32)21-9-7-20(8-10-21)25-29-22(16-27)26(35-25)28-13-12-19-6-11-23(33-2)24(15-19)34-3/h6-11,15,18,28H,4-5,12-14,17H2,1-3H3/t18-/m0/s1
• InChIKey: YGHNGCILWLMLAA-SFHVURJKSA-N
• XLogP: 4.31
• TPSA: 117.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile (CID 51858787) is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc2C#N)cc1OC.

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

The InChIKey is YGHNGCILWLMLAA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-18-5-4-14-30(17-18)36(31,32)21-9-7-20(8-10-21)25-29-22(16-27)26(35-25)28-13-12-19-6-11-23(33-2)24(15-19)34-3/h6-11,15,18,28H,4-5,12-14,17H2,1-3H3/t18-/m0/s1.

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

5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 510.62 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51858787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).