N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H22N6O3S2 — CID 18578443

About N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 18578443) has the molecular formula C17H22N6O3S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 18578443
• Molecular Formula: C17H22N6O3S2
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.12
• IUPAC Name: N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)cc1
• InChI: InChI=1S/C17H22N6O3S2/c1-10(24)18-11-5-7-12(8-6-11)19-13(25)9-27-16-23-22-15(28-16)20-14(26)21-17(2,3)4/h5-8H,9H2,1-4H3,(H,18,24)(H,19,25)(H2,20,21,22,26)
• InChIKey: HVLWREILRLJCJZ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 125.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
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 N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 18578443) is N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)NC(C)(C)C)s2)cc1.

What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is HVLWREILRLJCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S2/c1-10(24)18-11-5-7-12(8-6-11)19-13(25)9-27-16-23-22-15(28-16)20-14(26)21-17(2,3)4/h5-8H,9H2,1-4H3,(H,18,24)(H,19,25)(H2,20,21,22,26).

What are the key properties of N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 422.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).