1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

C19H20ClN7O2S2 — CID 24519437

IUPAC1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1ccc(Nc2nnc(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)s2)cc1Cl
InChIInChI=1S/C19H20ClN7O2S2/c1-11-5-6-12(9-13(11)20)22-17-23-24-18(31-17)30-8-4-7-27-16(28)14-15(21-10-25(14)2)26(3)19(27)29/h5-6,9-10H,4,7-8H2,1-3H3,(H,22,23)
InChIKeyCJSZZVPUKCHDGL-UHFFFAOYSA-N
MW478.00 g/mol
LogP3.17
Rot. Bonds7

About 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 24519437) has the molecular formula C19H20ClN7O2S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID24519437
Molecular FormulaC19H20ClN7O2S2
Molecular Weight478.00 g/mol
Exact Mass477.08
IUPAC Name1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1ccc(Nc2nnc(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)s2)cc1Cl
InChIInChI=1S/C19H20ClN7O2S2/c1-11-5-6-12(9-13(11)20)22-17-23-24-18(31-17)30-8-4-7-27-16(28)14-15(21-10-25(14)2)26(3)19(27)29/h5-6,9-10H,4,7-8H2,1-3H3,(H,22,23)
InChIKeyCJSZZVPUKCHDGL-UHFFFAOYSA-N
XLogP3.17
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476850
1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 25405100
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 4838281
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
6-amino-5-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 24522178
2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522184
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 24519423
3,7-dimethyl-1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propyl]purine-2,6-dione
CID 112783289
3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione
CID 30760065
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (CID 24519437) is 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is Cc1ccc(Nc2nnc(SCCCn3c(=O)c4c(ncn4C)n(C)c3=O)s2)cc1Cl.
What is the InChIKey of 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is CJSZZVPUKCHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2S2/c1-11-5-6-12(9-13(11)20)22-17-23-24-18(31-17)30-8-4-7-27-16(28)14-15(21-10-25(14)2)26(3)19(27)29/h5-6,9-10H,4,7-8H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 478.00 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 24519437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).