N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

C21H22F3N7O2S3 — CID 25059421

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (PubChem CID 25059421) has the molecular formula C21H22F3N7O2S3 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
• PubChem CID: 25059421
• Molecular Formula: C21H22F3N7O2S3
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.09
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)s1
• InChI: InChI=1S/C21H22F3N7O2S3/c1-2-18-27-28-19(35-18)29-36(32,33)16-6-4-15(5-7-16)26-20(34)31-11-9-30(10-12-31)17-8-3-14(13-25-17)21(22,23)24/h3-8,13H,2,9-12H2,1H3,(H,26,34)(H,28,29)
• InChIKey: ZLIFMLSIFFOTDM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
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 N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (CID 25059421) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?

The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)s1.

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?

The InChIKey is ZLIFMLSIFFOTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2S3/c1-2-18-27-28-19(35-18)29-36(32,33)16-6-4-15(5-7-16)26-20(34)31-11-9-30(10-12-31)17-8-3-14(13-25-17)21(22,23)24/h3-8,13H,2,9-12H2,1H3,(H,26,34)(H,28,29).

What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 557.65 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 25059421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).