1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine

C18H25N3O2S — CID 71179194

IUPAC1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESCc1ccccc1-c1ccc2c(n1)N(C)S(O)(O)N2CC(C)(C)C
InChIInChI=1S/C18H25N3O2S/c1-13-8-6-7-9-14(13)15-10-11-16-17(19-15)20(5)24(22,23)21(16)12-18(2,3)4/h6-11,22-23H,12H2,1-5H3
InChIKeyQTWBYINVOFBAOL-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.94
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine

1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine (PubChem CID 71179194) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine
PubChem CID71179194
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESCc1ccccc1-c1ccc2c(n1)N(C)S(O)(O)N2CC(C)(C)C
InChIInChI=1S/C18H25N3O2S/c1-13-8-6-7-9-14(13)15-10-11-16-17(19-15)20(5)24(22,23)21(16)12-18(2,3)4/h6-11,22-23H,12H2,1-5H3
InChIKeyQTWBYINVOFBAOL-UHFFFAOYSA-N
XLogP4.94
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine?
The IUPAC name of 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine (CID 71179194) is 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine is Cc1ccccc1-c1ccc2c(n1)N(C)S(O)(O)N2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine?
The InChIKey is QTWBYINVOFBAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13-8-6-7-9-14(13)15-10-11-16-17(19-15)20(5)24(22,23)21(16)12-18(2,3)4/h6-11,22-23H,12H2,1-5H3.
What are the key properties of 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine?
1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine has a molecular weight of 347.48 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2,2-dihydroxy-3-methyl-5-(2-methylphenyl)-[1,2,5]thiadiazolo[3,4-b]pyridine is sourced from PubChem (CID 71179194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).