2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone

C19H21N5O2S2 — CID 9324997

About 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone

2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 9324997) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 9324997
• Molecular Formula: C19H21N5O2S2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.11
• IUPAC Name: 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
• SMILES: Cc1csc(CC(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)n1
• InChI: InChI=1S/C19H21N5O2S2/c1-14-12-28-16(20-14)11-17(25)23-9-7-22(8-10-23)13-24-19(27)26-18(21-24)15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3
• InChIKey: AWRAWLOEIZNKQW-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 67.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone (CID 9324997) is 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone is Cc1csc(CC(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)n1.

What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?

The InChIKey is AWRAWLOEIZNKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-14-12-28-16(20-14)11-17(25)23-9-7-22(8-10-23)13-24-19(27)26-18(21-24)15-5-3-2-4-6-15/h2-6,12H,7-11,13H2,1H3.

What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?

2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 415.54 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9324997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).