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

C25H26ClN5O4 — CID 71462548

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

N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71462548) has the molecular formula C25H26ClN5O4 and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 71462548
• Molecular Formula: C25H26ClN5O4
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(C)c(NC(=O)C3CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C25H26ClN5O4/c1-13-10-15(11-19(26)21(13)29-23(32)17-4-5-17)12-28-25(27)30-24(33)20-14(2)35-31-22(20)16-6-8-18(34-3)9-7-16/h6-11,17H,4-5,12H2,1-3H3,(H,29,32)(H3,27,28,30,33)
• InChIKey: VEWKAMQFMAYRIS-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	4.21
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-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71462548) is N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

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

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

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

The InChIKey is VEWKAMQFMAYRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4/c1-13-10-15(11-19(26)21(13)29-23(32)17-4-5-17)12-28-25(27)30-24(33)20-14(2)35-31-22(20)16-6-8-18(34-3)9-7-16/h6-11,17H,4-5,12H2,1-3H3,(H,29,32)(H3,27,28,30,33).

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

N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[3-chloro-4-(cyclopropanecarbonylamino)-5-methylphenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71462548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).