2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione

C17H13ClN6O2S — CID 108777875

IUPAC2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1nc(Cl)cc(Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)n1
InChIInChI=1S/C17H13ClN6O2S/c1-9-19-12(18)8-13(20-9)21-17-23-22-14(27-17)6-7-24-15(25)10-4-2-3-5-11(10)16(24)26/h2-5,8H,6-7H2,1H3,(H,19,20,21,23)
InChIKeyGHEILAQIDMMWQU-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.87
Rot. Bonds5

About 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione

2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 108777875) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione
PubChem CID108777875
Molecular FormulaC17H13ClN6O2S
Molecular Weight400.85 g/mol
Exact Mass400.05
IUPAC Name2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione
SMILESCc1nc(Cl)cc(Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)n1
InChIInChI=1S/C17H13ClN6O2S/c1-9-19-12(18)8-13(20-9)21-17-23-22-14(27-17)6-7-24-15(25)10-4-2-3-5-11(10)16(24)26/h2-5,8H,6-7H2,1H3,(H,19,20,21,23)
InChIKeyGHEILAQIDMMWQU-UHFFFAOYSA-N
XLogP2.87
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
CID 108773847
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 75465114
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 108744279
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,2-diphenylacetamide
CID 108766595
2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
CID 108773866
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
CID 108744401
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 108744348
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259082
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 108744312
4-butoxy-N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
CID 108766682
2-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 1497777
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-5-phenylpentanamide
CID 108744356

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione (CID 108777875) is 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione is Cc1nc(Cl)cc(Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)n1.
What is the InChIKey of 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is GHEILAQIDMMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/c1-9-19-12(18)8-13(20-9)21-17-23-22-14(27-17)6-7-24-15(25)10-4-2-3-5-11(10)16(24)26/h2-5,8H,6-7H2,1H3,(H,19,20,21,23).
What are the key properties of 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 400.85 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 108777875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).