4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide

C20H16N4O5S2 — CID 162691697

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 162691697) has the molecular formula C20H16N4O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 162691697
• Molecular Formula: C20H16N4O5S2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.06
• IUPAC Name: 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H16N4O5S2/c1-11-14(12(2)29-23-11)9-28-17-6-5-13(8-16(17)24(26)27)19(25)22-20-21-15(10-31-20)18-4-3-7-30-18/h3-8,10H,9H2,1-2H3,(H,21,22,25)
• InChIKey: YMFSQUCMVVIZKJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide (CID 162691697) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide is Cc1noc(C)c1COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?

The InChIKey is YMFSQUCMVVIZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S2/c1-11-14(12(2)29-23-11)9-28-17-6-5-13(8-16(17)24(26)27)19(25)22-20-21-15(10-31-20)18-4-3-7-30-18/h3-8,10H,9H2,1-2H3,(H,21,22,25).

What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide?

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 456.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-nitro-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 162691697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).