[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

C46H46Cl2N10O7 — CID 158706809

About [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 158706809) has the molecular formula C46H46Cl2N10O7 and a molecular weight of 921.84 g/mol. Its IUPAC name is [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• PubChem CID: 158706809
• Molecular Formula: C46H46Cl2N10O7
• Molecular Weight: 921.84 g/mol
• Exact Mass: 920.29
• IUPAC Name: [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• SMILES: COc1ccccc1-c1noc(C)c1C(=O)O.[C-]#[N+]c1cc(Cl)c(N)cc1N1CCN(C(=O)c2c(-c3ccccc3OC)noc2C)CC1.[C-]#[N+]c1cc(Cl)c(N)cc1N1CCNCC1
• InChI: InChI=1S/C23H22ClN5O3.C12H11NO4.C11H13ClN4/c1-14-21(22(27-32-14)15-6-4-5-7-20(15)31-3)23(30)29-10-8-28(9-11-29)19-13-17(25)16(24)12-18(19)26-2;1-7-10(12(14)15)11(13-17-7)8-5-3-4-6-9(8)16-2;1-14-10-6-8(12)9(13)7-11(10)16-4-2-15-3-5-16/h4-7,12-13H,8-11,25H2,1,3H3;3-6H,1-2H3,(H,14,15);6-7,15H,2-5,13H2
• InChIKey: IIFFHYJVCUQTIF-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 207.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.84
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?

The IUPAC name of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid (CID 158706809) is [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid.

What is the SMILES notation for [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?

The canonical SMILES for [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid is COc1ccccc1-c1noc(C)c1C(=O)O.[C-]#[N+]c1cc(Cl)c(N)cc1N1CCN(C(=O)c2c(-c3ccccc3OC)noc2C)CC1.[C-]#[N+]c1cc(Cl)c(N)cc1N1CCNCC1.

What is the InChIKey of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?

The InChIKey is IIFFHYJVCUQTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3.C12H11NO4.C11H13ClN4/c1-14-21(22(27-32-14)15-6-4-5-7-20(15)31-3)23(30)29-10-8-28(9-11-29)19-13-17(25)16(24)12-18(19)26-2;1-7-10(12(14)15)11(13-17-7)8-5-3-4-6-9(8)16-2;1-14-10-6-8(12)9(13)7-11(10)16-4-2-15-3-5-16/h4-7,12-13H,8-11,25H2,1,3H3;3-6H,1-2H3,(H,14,15);6-7,15H,2-5,13H2.

What are the key properties of [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid?

[4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 921.84 g/mol, XLogP of 8.65, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-amino-4-chloro-2-isocyanophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone;2-chloro-4-isocyano-5-piperazin-1-ylaniline;3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 158706809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).