2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide

C25H23ClN6O2 — CID 10217371

About 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide

2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide (PubChem CID 10217371) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
• PubChem CID: 10217371
• Molecular Formula: C25H23ClN6O2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.16
• IUPAC Name: 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
• SMILES: [H]/N=C1\CCCN1c1ccc(NC(=O)C(Nc2ccc3onc(N)c3c2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C25H23ClN6O2/c26-19-14-17(8-10-20(19)32-12-4-7-22(32)27)30-25(33)23(15-5-2-1-3-6-15)29-16-9-11-21-18(13-16)24(28)31-34-21/h1-3,5-6,8-11,13-14,23,27,29H,4,7,12H2,(H2,28,31)(H,30,33)/b27-22+
• InChIKey: MGDAVKBTKRTHRG-HPNDGRJYSA-N
• XLogP: 5.43
• TPSA: 120.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?

The IUPAC name of 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide (CID 10217371) is 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide.

What is the SMILES notation for 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?

The canonical SMILES for 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide is [H]/N=C1\CCCN1c1ccc(NC(=O)C(Nc2ccc3onc(N)c3c2)c2ccccc2)cc1Cl.

What is the InChIKey of 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?

The InChIKey is MGDAVKBTKRTHRG-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c26-19-14-17(8-10-20(19)32-12-4-7-22(32)27)30-25(33)23(15-5-2-1-3-6-15)29-16-9-11-21-18(13-16)24(28)31-34-21/h1-3,5-6,8-11,13-14,23,27,29H,4,7,12H2,(H2,28,31)(H,30,33)/b27-22+.

What are the key properties of 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?

2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 474.95 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-amino-1,2-benzoxazol-5-yl)amino]-N-[3-chloro-4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 10217371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).