N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide

C24H22N4O2S2 — CID 44956481

About N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide

N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide (PubChem CID 44956481) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
• PubChem CID: 44956481
• Molecular Formula: C24H22N4O2S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.12
• IUPAC Name: N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
• SMILES: Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)c3cccc4ccccc34)s2)c(C)c1
• InChI: InChI=1S/C24H22N4O2S2/c1-14-11-15(2)21(16(3)12-14)25-20(29)13-31-24-28-27-23(32-24)26-22(30)19-10-6-8-17-7-4-5-9-18(17)19/h4-12H,13H2,1-3H3,(H,25,29)(H,26,27,30)
• InChIKey: GRQZFRAKKMQMCH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide (CID 44956481) is N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide is Cc1cc(C)c(NC(=O)CSc2nnc(NC(=O)c3cccc4ccccc34)s2)c(C)c1.

What is the InChIKey of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?

The InChIKey is GRQZFRAKKMQMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-14-11-15(2)21(16(3)12-14)25-20(29)13-31-24-28-27-23(32-24)26-22(30)19-10-6-8-17-7-4-5-9-18(17)19/h4-12H,13H2,1-3H3,(H,25,29)(H,26,27,30).

What are the key properties of N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide?

N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 44956481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).