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

C29H28F3N9O2S3 — CID 145496580

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[3-methyl-4-(trifluoromethyl)phenyl]-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-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 145496580) has the molecular formula C29H28F3N9O2S3 and a molecular weight of 687.80 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[3-methyl-4-(trifluoromethyl)phenyl]-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-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• PubChem CID: 145496580
• Molecular Formula: C29H28F3N9O2S3
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.15
• IUPAC Name: N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[3-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)c(C)c6)c45)CC3)cc2)s1
• InChI: InChI=1S/C29H28F3N9O2S3/c1-3-23-37-38-27(45-23)39-46(42,43)20-7-5-19(6-8-20)36-28(44)41-12-10-40(11-13-41)26-24-21(15-33-25(24)34-16-35-26)18-4-9-22(17(2)14-18)29(30,31)32/h4-9,14-16H,3,10-13H2,1-2H3,(H,36,44)(H,38,39)(H,33,34,35)
• InChIKey: LADLYJLDIABSAI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methyl-4-(trifluoromethyl)phenyl]-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-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 145496580) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[3-methyl-4-(trifluoromethyl)phenyl]-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-methyl-4-(trifluoromethyl)phenyl]-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-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)c(C)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-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?

The InChIKey is LADLYJLDIABSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N9O2S3/c1-3-23-37-38-27(45-23)39-46(42,43)20-7-5-19(6-8-20)36-28(44)41-12-10-40(11-13-41)26-24-21(15-33-25(24)34-16-35-26)18-4-9-22(17(2)14-18)29(30,31)32/h4-9,14-16H,3,10-13H2,1-2H3,(H,36,44)(H,38,39)(H,33,34,35).

What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[3-methyl-4-(trifluoromethyl)phenyl]-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-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 687.80 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-methyl-4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 145496580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).