3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile

C17H18N4O2S — CID 24937129

IUPAC3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile
SMILESCNCCCN1c2cc(C#N)ccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H18N4O2S/c1-19-10-5-11-20-17-12-14(13-18)8-9-16(17)21(24(20,22)23)15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11H2,1H3
InChIKeyQXPNWLZBCCRARE-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.37
Rot. Bonds5

About 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile

3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile (PubChem CID 24937129) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile
PubChem CID24937129
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile
SMILESCNCCCN1c2cc(C#N)ccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H18N4O2S/c1-19-10-5-11-20-17-12-14(13-18)8-9-16(17)21(24(20,22)23)15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11H2,1H3
InChIKeyQXPNWLZBCCRARE-UHFFFAOYSA-N
XLogP2.37
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile?
The IUPAC name of 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile (CID 24937129) is 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile.
What is the SMILES notation for 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile?
The canonical SMILES for 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile is CNCCCN1c2cc(C#N)ccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile?
The InChIKey is QXPNWLZBCCRARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-19-10-5-11-20-17-12-14(13-18)8-9-16(17)21(24(20,22)23)15-6-3-2-4-7-15/h2-4,6-9,12,19H,5,10-11H2,1H3.
What are the key properties of 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile?
3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile is sourced from PubChem (CID 24937129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).