N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

C21H22F3N5O3S — CID 138603669

About N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 138603669) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
• PubChem CID: 138603669
• Molecular Formula: C21H22F3N5O3S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.14
• IUPAC Name: N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
• SMILES: Cc1noc(C)c1CSc1ncccc1CNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H22F3N5O3S/c1-13-17(14(2)32-28-13)12-33-20-15(4-3-7-27-20)11-25-8-9-26-18-6-5-16(21(22,23)24)10-19(18)29(30)31/h3-7,10,25-26H,8-9,11-12H2,1-2H3
• InChIKey: KJRBCWXFVFVUIP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 106.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?

The IUPAC name of N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 138603669) is N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine.

What is the SMILES notation for N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?

The canonical SMILES for N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is Cc1noc(C)c1CSc1ncccc1CNCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?

The InChIKey is KJRBCWXFVFVUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-13-17(14(2)32-28-13)12-33-20-15(4-3-7-27-20)11-25-8-9-26-18-6-5-16(21(22,23)24)10-19(18)29(30)31/h3-7,10,25-26H,8-9,11-12H2,1-2H3.

What are the key properties of N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine?

N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 481.50 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methyl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 138603669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).