N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C19H28ClN5O2S+2 — CID 9245165

About N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9245165) has the molecular formula C19H28ClN5O2S+2 and a molecular weight of 425.99 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 9245165
• Molecular Formula: C19H28ClN5O2S+2
• Molecular Weight: 425.99 g/mol
• Exact Mass: 425.16
• IUPAC Name: N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: CC(C)(C)NC(=O)C[NH+]1CC[NH+](Cn2nc(-c3ccccc3Cl)oc2=S)CC1
• InChI: InChI=1S/C19H26ClN5O2S/c1-19(2,3)21-16(26)12-23-8-10-24(11-9-23)13-25-18(28)27-17(22-25)14-6-4-5-7-15(14)20/h4-7H,8-13H2,1-3H3,(H,21,26)/p+2
• InChIKey: LFHMLJRVSQTRQN-UHFFFAOYSA-P
• XLogP: 0.18
• TPSA: 68.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.99
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9245165) is N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CC[NH+](Cn2nc(-c3ccccc3Cl)oc2=S)CC1.

What is the InChIKey of N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is LFHMLJRVSQTRQN-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H26ClN5O2S/c1-19(2,3)21-16(26)12-23-8-10-24(11-9-23)13-25-18(28)27-17(22-25)14-6-4-5-7-15(14)20/h4-7H,8-13H2,1-3H3,(H,21,26)/p+2.

What are the key properties of N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?

N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 425.99 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9245165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).