N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine

C16H20N4O2S — CID 24936873

IUPACN-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ncccc2C)S1(=O)=O
InChIInChI=1S/C16H20N4O2S/c1-13-7-5-11-18-16(13)20-15-9-4-3-8-14(15)19(23(20,21)22)12-6-10-17-2/h3-5,7-9,11,17H,6,10,12H2,1-2H3
InChIKeySVPPENDPIZRCGI-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.20
Rot. Bonds5

About N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine

N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine (PubChem CID 24936873) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
PubChem CID24936873
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ncccc2C)S1(=O)=O
InChIInChI=1S/C16H20N4O2S/c1-13-7-5-11-18-16(13)20-15-9-4-3-8-14(15)19(23(20,21)22)12-6-10-17-2/h3-5,7-9,11,17H,6,10,12H2,1-2H3
InChIKeySVPPENDPIZRCGI-UHFFFAOYSA-N
XLogP2.20
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.20
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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Related Compounds

3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041
3-(3-methyl-2-pyridinyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68896742
3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757069
3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile
CID 24937129
3-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine
CID 68894600
3-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 68898549
(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
CID 59778715
N-methyl-3-[2-(2-methylphenyl)imidazol-1-yl]propan-1-amine
CID 82559024
4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
CID 143693852
3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757026
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride
CID 68896726
1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 69084531

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine (CID 24936873) is N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine is CNCCCN1c2ccccc2N(c2ncccc2C)S1(=O)=O.
What is the InChIKey of N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
The InChIKey is SVPPENDPIZRCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-13-7-5-11-18-16(13)20-15-9-4-3-8-14(15)19(23(20,21)22)12-6-10-17-2/h3-5,7-9,11,17H,6,10,12H2,1-2H3.
What are the key properties of N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine has a molecular weight of 332.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine is sourced from PubChem (CID 24936873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).