4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile

C23H22ClN5O3 — CID 174687284

About 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile

4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 174687284) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile
• PubChem CID: 174687284
• Molecular Formula: C23H22ClN5O3
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.14
• IUPAC Name: 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile
• SMILES: COc1cccc(-c2noc(C)c2C(=O)N2CCN(c3cc(N)c(Cl)cc3C#N)CC2)c1
• InChI: InChI=1S/C23H22ClN5O3/c1-14-21(22(27-32-14)15-4-3-5-17(10-15)31-2)23(30)29-8-6-28(7-9-29)20-12-19(26)18(24)11-16(20)13-25/h3-5,10-12H,6-9,26H2,1-2H3
• InChIKey: ZKKPVJOPNVGUMW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 108.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile?

The IUPAC name of 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile (CID 174687284) is 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile is COc1cccc(-c2noc(C)c2C(=O)N2CCN(c3cc(N)c(Cl)cc3C#N)CC2)c1.

What is the InChIKey of 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile?

The InChIKey is ZKKPVJOPNVGUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-14-21(22(27-32-14)15-4-3-5-17(10-15)31-2)23(30)29-8-6-28(7-9-29)20-12-19(26)18(24)11-16(20)13-25/h3-5,10-12H,6-9,26H2,1-2H3.

What are the key properties of 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile?

4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 451.91 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-[4-[3-(3-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 174687284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).