3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine

C17H23N3O2S — CID 68894600

IUPAC3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine
SMILESCNCCCN1c2cccc(C)c2N(c2ccccc2)S1(O)O
InChIInChI=1S/C17H23N3O2S/c1-14-8-6-11-16-17(14)20(15-9-4-3-5-10-15)23(21,22)19(16)13-7-12-18-2/h3-6,8-11,18,21-22H,7,12-13H2,1-2H3
InChIKeyJVIAZRAUZPIAPI-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.14
Rot. Bonds5

About 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine

3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine (PubChem CID 68894600) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine
PubChem CID68894600
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine
SMILESCNCCCN1c2cccc(C)c2N(c2ccccc2)S1(O)O
InChIInChI=1S/C17H23N3O2S/c1-14-8-6-11-16-17(14)20(15-9-4-3-5-10-15)23(21,22)19(16)13-7-12-18-2/h3-6,8-11,18,21-22H,7,12-13H2,1-2H3
InChIKeyJVIAZRAUZPIAPI-UHFFFAOYSA-N
XLogP4.14
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
CID 68895113
3-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 68898549
3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 68583718
3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251215
3-[4-fluoro-1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251786
3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine
CID 69248887
N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 24936873
4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine
CID 68582714
3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile
CID 24937129
1-[2-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)ethyl]-N-methylpiperidin-4-amine;dihydrochloride
CID 68715126
3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041
4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol
CID 68897309

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine (CID 68894600) is 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine is CNCCCN1c2cccc(C)c2N(c2ccccc2)S1(O)O.
What is the InChIKey of 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine?
The InChIKey is JVIAZRAUZPIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-14-8-6-11-16-17(14)20(15-9-4-3-5-10-15)23(21,22)19(16)13-7-12-18-2/h3-6,8-11,18,21-22H,7,12-13H2,1-2H3.
What are the key properties of 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine?
3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine has a molecular weight of 333.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 68894600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).