N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide

C20H18N6O7S — CID 17193420

About N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide

N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide (PubChem CID 17193420) has the molecular formula C20H18N6O7S and a molecular weight of 486.47 g/mol. Its IUPAC name is N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide
• PubChem CID: 17193420
• Molecular Formula: C20H18N6O7S
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.10
• IUPAC Name: N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide
• SMILES: COc1cccc(C(=O)NCCc2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)s2)c1
• InChI: InChI=1S/C20H18N6O7S/c1-11-15(9-13(25(29)30)10-16(11)26(31)32)19(28)22-20-24-23-17(34-20)6-7-21-18(27)12-4-3-5-14(8-12)33-2/h3-5,8-10H,6-7H2,1-2H3,(H,21,27)(H,22,24,28)
• InChIKey: ONNLSBLTSMREOJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 179.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide?

The IUPAC name of N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide (CID 17193420) is N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide.

What is the SMILES notation for N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide?

The canonical SMILES for N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide is COc1cccc(C(=O)NCCc2nnc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)s2)c1.

What is the InChIKey of N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide?

The InChIKey is ONNLSBLTSMREOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O7S/c1-11-15(9-13(25(29)30)10-16(11)26(31)32)19(28)22-20-24-23-17(34-20)6-7-21-18(27)12-4-3-5-14(8-12)33-2/h3-5,8-10H,6-7H2,1-2H3,(H,21,27)(H,22,24,28).

What are the key properties of N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide?

N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide has a molecular weight of 486.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 17193420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).