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

C25H28ClN5O4S — CID 71451852

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

N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71451852) has the molecular formula C25H28ClN5O4S and a molecular weight of 530.05 g/mol. Its IUPAC name is N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 71451852
• Molecular Formula: C25H28ClN5O4S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.16
• IUPAC Name: N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]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)CCSC)c(Cl)c2)cc1
• InChI: InChI=1S/C25H28ClN5O4S/c1-14-11-16(12-19(26)22(14)29-20(32)9-10-36-4)13-28-25(27)30-24(33)21-15(2)35-31-23(21)17-5-7-18(34-3)8-6-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,32)(H3,27,28,30,33)
• InChIKey: QETXERJRYHVIOE-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71451852) is N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]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)CCSC)c(Cl)c2)cc1.

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

The InChIKey is QETXERJRYHVIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S/c1-14-11-16(12-19(26)22(14)29-20(32)9-10-36-4)13-28-25(27)30-24(33)21-15(2)35-31-23(21)17-5-7-18(34-3)8-6-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,32)(H3,27,28,30,33).

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

N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 530.05 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[[3-chloro-5-methyl-4-(3-methylsulfanylpropanoylamino)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71451852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).