3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide

C26H23N5O6S — CID 45020297

About 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide

3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide (PubChem CID 45020297) has the molecular formula C26H23N5O6S and a molecular weight of 533.57 g/mol. Its IUPAC name is 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
• PubChem CID: 45020297
• Molecular Formula: C26H23N5O6S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.14
• IUPAC Name: 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
• SMILES: CCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)s3)c2)cc1OCC
• InChI: InChI=1S/C26H23N5O6S/c1-3-36-21-13-10-18(15-22(21)37-4-2)23(32)27-19-7-5-6-17(14-19)24(33)28-26-30-29-25(38-26)16-8-11-20(12-9-16)31(34)35/h5-15H,3-4H2,1-2H3,(H,27,32)(H,28,30,33)
• InChIKey: MBTSGTIEMMBDQJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

The IUPAC name of 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide (CID 45020297) is 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

The canonical SMILES for 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide is CCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)s3)c2)cc1OCC.

What is the InChIKey of 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

The InChIKey is MBTSGTIEMMBDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O6S/c1-3-36-21-13-10-18(15-22(21)37-4-2)23(32)27-19-7-5-6-17(14-19)24(33)28-26-30-29-25(38-26)16-8-11-20(12-9-16)31(34)35/h5-15H,3-4H2,1-2H3,(H,27,32)(H,28,30,33).

What are the key properties of 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide?

3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide has a molecular weight of 533.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 45020297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).