N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H26N6O6S — CID 16961403

About N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16961403) has the molecular formula C20H26N6O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 16961403
• Molecular Formula: C20H26N6O6S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.16
• IUPAC Name: N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(N2CCOCC2)n1CC1CCCO1
• InChI: InChI=1S/C20H26N6O6S/c1-30-17-11-14(26(28)29)4-5-16(17)21-18(27)13-33-20-23-22-19(24-6-9-31-10-7-24)25(20)12-15-3-2-8-32-15/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,21,27)
• InChIKey: LLMKEAQYIGBRRB-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 133.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16961403) is N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(N2CCOCC2)n1CC1CCCO1.

What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is LLMKEAQYIGBRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6S/c1-30-17-11-14(26(28)29)4-5-16(17)21-18(27)13-33-20-23-22-19(24-6-9-31-10-7-24)25(20)12-15-3-2-8-32-15/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H,21,27).

What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 478.53 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-4-nitrophenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16961403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).