N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide

C26H24N6O4S — CID 3663604

About N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide

N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide (PubChem CID 3663604) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide
• PubChem CID: 3663604
• Molecular Formula: C26H24N6O4S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide
• SMILES: CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1
• InChI: InChI=1S/C26H24N6O4S/c1-31(2)20-13-11-18(12-14-20)25-29-30-26(37-25)28-24(34)22(15-17-7-4-3-5-8-17)27-23(33)19-9-6-10-21(16-19)32(35)36/h3-14,16,22H,15H2,1-2H3,(H,27,33)(H,28,30,34)
• InChIKey: WSDGDNPQTWFXMO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide?

The IUPAC name of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide (CID 3663604) is N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide?

The canonical SMILES for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide is CN(C)c1ccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1.

What is the InChIKey of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide?

The InChIKey is WSDGDNPQTWFXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S/c1-31(2)20-13-11-18(12-14-20)25-29-30-26(37-25)28-24(34)22(15-17-7-4-3-5-8-17)27-23(33)19-9-6-10-21(16-19)32(35)36/h3-14,16,22H,15H2,1-2H3,(H,27,33)(H,28,30,34).

What are the key properties of N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide?

N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide has a molecular weight of 516.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3663604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).