N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

C22H24N6O2S — CID 4031392

About N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4031392) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 4031392
• Molecular Formula: C22H24N6O2S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.17
• IUPAC Name: N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(C=NNC(=O)Cc2nnc(NC(=O)c3ccccc3)s2)cc1
• InChI: InChI=1S/C22H24N6O2S/c1-3-28(4-2)18-12-10-16(11-13-18)15-23-25-19(29)14-20-26-27-22(31-20)24-21(30)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,25,29)(H,24,27,30)
• InChIKey: HHHQUXXHCNXXDV-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 99.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 4031392) is N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is CCN(CC)c1ccc(C=NNC(=O)Cc2nnc(NC(=O)c3ccccc3)s2)cc1.

What is the InChIKey of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is HHHQUXXHCNXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-3-28(4-2)18-12-10-16(11-13-18)15-23-25-19(29)14-20-26-27-22(31-20)24-21(30)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,25,29)(H,24,27,30).

What are the key properties of N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 436.54 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4031392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).