N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

C25H29FN10O2S3 — CID 72578305

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 72578305) has the molecular formula C25H29FN10O2S3 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 72578305
• Molecular Formula: C25H29FN10O2S3
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.16
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CCC(F)C6)c45)CC3)cc2)s1
• InChI: InChI=1S/C25H29FN10O2S3/c1-2-20-31-32-24(40-20)33-41(37,38)18-5-3-17(4-6-18)30-25(39)35-11-9-34(10-12-35)23-21-19(36-8-7-16(26)14-36)13-27-22(21)28-15-29-23/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29)
• InChIKey: YURDTUJGIHKDPA-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 72578305) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

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

The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CCC(F)C6)c45)CC3)cc2)s1.

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The InChIKey is YURDTUJGIHKDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN10O2S3/c1-2-20-31-32-24(40-20)33-41(37,38)18-5-3-17(4-6-18)30-25(39)35-11-9-34(10-12-35)23-21-19(36-8-7-16(26)14-36)13-27-22(21)28-15-29-23/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29).

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

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 616.77 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-(3-fluoropyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 72578305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).