2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide

C22H33N5O2S+2 — CID 9282178

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

2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide (PubChem CID 9282178) has the molecular formula C22H33N5O2S+2 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
• PubChem CID: 9282178
• Molecular Formula: C22H33N5O2S+2
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.23
• IUPAC Name: 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
• SMILES: CC(C)(C)c1ccc(-c2nn(C[NH+]3CC[NH+](CC(=O)NC4CC4)CC3)c(=S)o2)cc1
• InChI: InChI=1S/C22H31N5O2S/c1-22(2,3)17-6-4-16(5-7-17)20-24-27(21(30)29-20)15-26-12-10-25(11-13-26)14-19(28)23-18-8-9-18/h4-7,18H,8-15H2,1-3H3,(H,23,28)/p+2
• InChIKey: QBCUZTFIULFDKO-UHFFFAOYSA-P
• XLogP: 0.19
• TPSA: 68.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	0.19
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 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide?

The IUPAC name of 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide (CID 9282178) is 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide.

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

The canonical SMILES for 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide is CC(C)(C)c1ccc(-c2nn(C[NH+]3CC[NH+](CC(=O)NC4CC4)CC3)c(=S)o2)cc1.

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

The InChIKey is QBCUZTFIULFDKO-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H31N5O2S/c1-22(2,3)17-6-4-16(5-7-17)20-24-27(21(30)29-20)15-26-12-10-25(11-13-26)14-19(28)23-18-8-9-18/h4-7,18H,8-15H2,1-3H3,(H,23,28)/p+2.

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

2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide has a molecular weight of 431.61 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 9282178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).