2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide

C22H15Cl2N5O2 — CID 147378946

About 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide

2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide (PubChem CID 147378946) has the molecular formula C22H15Cl2N5O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide
• PubChem CID: 147378946
• Molecular Formula: C22H15Cl2N5O2
• Molecular Weight: 452.30 g/mol
• Exact Mass: 451.06
• IUPAC Name: 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide
• SMILES: NC(=Nc1ccno1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
• InChI: InChI=1S/C22H15Cl2N5O2/c23-17-7-5-14(12-16(17)19-3-1-2-9-26-19)28-22(30)15-6-4-13(11-18(15)24)21(25)29-20-8-10-27-31-20/h1-12H,(H2,25,29)(H,28,30)
• InChIKey: DKORBXVMFWDWOC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 106.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.30
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide?

The IUPAC name of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide (CID 147378946) is 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide.

What is the SMILES notation for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide?

The canonical SMILES for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide is NC(=Nc1ccno1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1.

What is the InChIKey of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide?

The InChIKey is DKORBXVMFWDWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5O2/c23-17-7-5-14(12-16(17)19-3-1-2-9-26-19)28-22(30)15-6-4-13(11-18(15)24)21(25)29-20-8-10-27-31-20/h1-12H,(H2,25,29)(H,28,30).

What are the key properties of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide?

2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide has a molecular weight of 452.30 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(1,2-oxazol-5-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 147378946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).