N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide

C24H21N3O4S — CID 43836966

About N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide

N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide (PubChem CID 43836966) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
• PubChem CID: 43836966
• Molecular Formula: C24H21N3O4S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.13
• IUPAC Name: N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide
• SMILES: Cc1nc(NC(=O)CCc2ccc(-c3ccccc3)o2)sc1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H21N3O4S/c1-16-22(15-17-7-9-19(10-8-17)27(29)30)32-24(25-16)26-23(28)14-12-20-11-13-21(31-20)18-5-3-2-4-6-18/h2-11,13H,12,14-15H2,1H3,(H,25,26,28)
• InChIKey: UKVXNMJIROJHCH-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide?

The IUPAC name of N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide (CID 43836966) is N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide.

What is the SMILES notation for N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide?

The canonical SMILES for N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide is Cc1nc(NC(=O)CCc2ccc(-c3ccccc3)o2)sc1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide?

The InChIKey is UKVXNMJIROJHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-16-22(15-17-7-9-19(10-8-17)27(29)30)32-24(25-16)26-23(28)14-12-20-11-13-21(31-20)18-5-3-2-4-6-18/h2-11,13H,12,14-15H2,1H3,(H,25,26,28).

What are the key properties of N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide?

N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide has a molecular weight of 447.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-phenylfuran-2-yl)propanamide is sourced from PubChem (CID 43836966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).