4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C20H26N4O3S2 — CID 24892231

About 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24892231) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 24892231
• Molecular Formula: C20H26N4O3S2
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.14
• IUPAC Name: 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1
• InChI: InChI=1S/C20H26N4O3S2/c1-20(2,3)14-8-6-13(7-9-14)17(26)22-18-23-24-19(29-18)28-12-16(25)21-11-15-5-4-10-27-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23,26)
• InChIKey: YIPJUFZGMOPEIF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 24892231) is 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1.

What is the InChIKey of 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is YIPJUFZGMOPEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-20(2,3)14-8-6-13(7-9-14)17(26)22-18-23-24-19(29-18)28-12-16(25)21-11-15-5-4-10-27-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23,26).

What are the key properties of 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 434.59 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24892231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).