N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

C27H23F3N8O2S3 — CID 25059170

About N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 25059170) has the molecular formula C27H23F3N8O2S3 and a molecular weight of 644.73 g/mol. Its IUPAC name is N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 25059170
• Molecular Formula: C27H23F3N8O2S3
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.11
• IUPAC Name: N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• SMILES: O=S(=O)(Nc1nccs1)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]cc(-c5ccc(C(F)(F)F)cc5)c34)CC2)cc1
• InChI: InChI=1S/C27H23F3N8O2S3/c28-27(29,30)18-3-1-17(2-4-18)21-15-32-23-22(21)24(34-16-33-23)37-10-12-38(13-11-37)26(41)35-19-5-7-20(8-6-19)43(39,40)36-25-31-9-14-42-25/h1-9,14-16H,10-13H2,(H,31,36)(H,35,41)(H,32,33,34)
• InChIKey: GLEPCABDFMSDPQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 25059170) is N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is O=S(=O)(Nc1nccs1)c1ccc(NC(=S)N2CCN(c3ncnc4[nH]cc(-c5ccc(C(F)(F)F)cc5)c34)CC2)cc1.

What is the InChIKey of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The InChIKey is GLEPCABDFMSDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O2S3/c28-27(29,30)18-3-1-17(2-4-18)21-15-32-23-22(21)24(34-16-33-23)37-10-12-38(13-11-37)26(41)35-19-5-7-20(8-6-19)43(39,40)36-25-31-9-14-42-25/h1-9,14-16H,10-13H2,(H,31,36)(H,35,41)(H,32,33,34).

What are the key properties of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 644.73 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 25059170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).