[3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium

C18H20N7O2STl — CID 171836250

IUPAC[3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium
SMILESCCOCCn1cc(Nc2nc(-c3ccc(N4CCN([Tl])C4=O)cc3)ns2)cn1
InChIInChI=1S/C18H21N7O2S.Tl/c1-2-27-10-9-24-12-14(11-20-24)21-17-22-16(23-28-17)13-3-5-15(6-4-13)25-8-7-19-18(25)26;/h3-6,11-12H,2,7-10H2,1H3,(H2,19,21,22,23,26);/q;+1/p-1
InChIKeyXQLPPSAOWWKLOH-UHFFFAOYSA-M
MW602.86 g/mol
LogP2.51
Rot. Bonds8

About [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium

[3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium (PubChem CID 171836250) has the molecular formula C18H20N7O2STl and a molecular weight of 602.86 g/mol. Its IUPAC name is [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium.

Molecular Properties

Compound Name[3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium
PubChem CID171836250
Molecular FormulaC18H20N7O2STl
Molecular Weight602.86 g/mol
Exact Mass603.11
IUPAC Name[3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium
SMILESCCOCCn1cc(Nc2nc(-c3ccc(N4CCN([Tl])C4=O)cc3)ns2)cn1
InChIInChI=1S/C18H21N7O2S.Tl/c1-2-27-10-9-24-12-14(11-20-24)21-17-22-16(23-28-17)13-3-5-15(6-4-13)25-8-7-19-18(25)26;/h3-6,11-12H,2,7-10H2,1H3,(H2,19,21,22,23,26);/q;+1/p-1
InChIKeyXQLPPSAOWWKLOH-UHFFFAOYSA-M
XLogP2.51
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.86
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-1,3-oxazolidin-2-one
CID 69175284
[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl-sulfanylcarbamic acid
CID 87722781
3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 87723131
1-[4-[2-[[1-(2-Ethoxyethyl)-5-methylpyrazol-4-yl]amino]-1,3-thiazol-4-yl]-3-fluorophenyl]imidazolidin-2-one
CID 171836185
1-[4-[4-[[1-(2-Methoxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-2-yl]phenyl]imidazolidin-2-one
CID 171836241
1-[4-[2-[[1-(2-Ethoxyethyl)pyrazol-4-yl]amino]-1,3-thiazol-4-yl]-3-fluorophenyl]imidazolidin-2-one
CID 171836341
1-[4-[2-[[1-(2-Ethoxyethyl)-3-methylpyrazol-4-yl]amino]-1,3-thiazol-4-yl]-3-fluorophenyl]imidazolidin-2-one
CID 171836346
1-[3-Fluoro-4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-thiazol-4-yl]phenyl]imidazolidin-2-one
CID 171836389
1-[3-Fluoro-4-[2-[[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]amino]-1,3-thiazol-4-yl]phenyl]imidazolidin-2-one
CID 171836404
N'-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylurea
CID 72910438
3-(2-methoxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,2,4-thiadiazol-5-amine
CID 133526881
1-[(3-Fluoro-4-imidazol-1-ylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136579115

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium?
The IUPAC name of [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium (CID 171836250) is [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium.
What is the SMILES notation for [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium?
The canonical SMILES for [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium is CCOCCn1cc(Nc2nc(-c3ccc(N4CCN([Tl])C4=O)cc3)ns2)cn1.
What is the InChIKey of [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium?
The InChIKey is XQLPPSAOWWKLOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N7O2S.Tl/c1-2-27-10-9-24-12-14(11-20-24)21-17-22-16(23-28-17)13-3-5-15(6-4-13)25-8-7-19-18(25)26;/h3-6,11-12H,2,7-10H2,1H3,(H2,19,21,22,23,26);/q;+1/p-1.
What are the key properties of [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium?
[3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium has a molecular weight of 602.86 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-[[1-(2-ethoxyethyl)pyrazol-4-yl]amino]-1,2,4-thiadiazol-3-yl]phenyl]-2-oxoimidazolidin-1-yl]thallium is sourced from PubChem (CID 171836250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).