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

C28H26F3N9O2S3 — CID 25059418

IUPACN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)s1
InChIInChI=1S/C28H26F3N9O2S3/c1-2-22-36-37-26(44-22)38-45(41,42)20-9-7-19(8-10-20)35-27(43)40-13-11-39(12-14-40)25-23-21(15-32-24(23)33-16-34-25)17-3-5-18(6-4-17)28(29,30)31/h3-10,15-16H,2,11-14H2,1H3,(H,35,43)(H,37,38)(H,32,33,34)
InChIKeyZUKJYHGIGPPMOS-UHFFFAOYSA-N
MW673.77 g/mol
LogP5.38
Rot. Bonds7

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[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-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (PubChem CID 25059418) has the molecular formula C28H26F3N9O2S3 and a molecular weight of 673.77 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
PubChem CID25059418
Molecular FormulaC28H26F3N9O2S3
Molecular Weight673.77 g/mol
Exact Mass673.13
IUPAC NameN-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(-c6ccc(C(F)(F)F)cc6)c45)CC3)cc2)s1
InChIInChI=1S/C28H26F3N9O2S3/c1-2-22-36-37-26(44-22)38-45(41,42)20-9-7-19(8-10-20)35-27(43)40-13-11-39(12-14-40)25-23-21(15-32-24(23)33-16-34-25)17-3-5-18(6-4-17)28(29,30)31/h3-10,15-16H,2,11-14H2,1H3,(H,35,43)(H,37,38)(H,32,33,34)
InChIKeyZUKJYHGIGPPMOS-UHFFFAOYSA-N
XLogP5.38
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[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-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide (CID 25059418) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]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-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[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-[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)cc6)c45)CC3)cc2)s1.
What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide?
The InChIKey is ZUKJYHGIGPPMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O2S3/c1-2-22-36-37-26(44-22)38-45(41,42)20-9-7-19(8-10-20)35-27(43)40-13-11-39(12-14-40)25-23-21(15-32-24(23)33-16-34-25)17-3-5-18(6-4-17)28(29,30)31/h3-10,15-16H,2,11-14H2,1H3,(H,35,43)(H,37,38)(H,32,33,34).
What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[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-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide has a molecular weight of 673.77 g/mol, XLogP of 5.38, 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-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 25059418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).