N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C24H23Cl2N5O4 — CID 71460837

About N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71460837) has the molecular formula C24H23Cl2N5O4 and a molecular weight of 516.39 g/mol. Its IUPAC name is N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 71460837
• Molecular Formula: C24H23Cl2N5O4
• Molecular Weight: 516.39 g/mol
• Exact Mass: 515.11
• IUPAC Name: N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)C3CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C24H23Cl2N5O4/c1-12-19(20(31-35-12)14-5-7-16(34-2)8-6-14)23(33)30-24(27)28-11-13-9-17(25)21(18(26)10-13)29-22(32)15-3-4-15/h5-10,15H,3-4,11H2,1-2H3,(H,29,32)(H3,27,28,30,33)
• InChIKey: QDSFQXRCJWLPJD-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71460837) is N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(=O)C3CC3)c(Cl)c2)cc1.

What is the InChIKey of N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is QDSFQXRCJWLPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O4/c1-12-19(20(31-35-12)14-5-7-16(34-2)8-6-14)23(33)30-24(27)28-11-13-9-17(25)21(18(26)10-13)29-22(32)15-3-4-15/h5-10,15H,3-4,11H2,1-2H3,(H,29,32)(H3,27,28,30,33).

What are the key properties of N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 516.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[3,5-dichloro-4-(cyclopropanecarbonylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71460837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).