N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide

C19H23N5O2S — CID 60521222

IUPACN-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1cc(C)c(C#N)c2nc3ccccc3n12)S(C)(=O)=O
InChIInChI=1S/C19H23N5O2S/c1-4-23(27(3,25)26)11-7-10-21-18-12-14(2)15(13-20)19-22-16-8-5-6-9-17(16)24(18)19/h5-6,8-9,12,21H,4,7,10-11H2,1-3H3
InChIKeySMLWNMCAUFJLLH-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.75
Rot. Bonds7

About N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide

N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide (PubChem CID 60521222) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide
PubChem CID60521222
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1cc(C)c(C#N)c2nc3ccccc3n12)S(C)(=O)=O
InChIInChI=1S/C19H23N5O2S/c1-4-23(27(3,25)26)11-7-10-21-18-12-14(2)15(13-20)19-22-16-8-5-6-9-17(16)24(18)19/h5-6,8-9,12,21H,4,7,10-11H2,1-3H3
InChIKeySMLWNMCAUFJLLH-UHFFFAOYSA-N
XLogP2.75
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(4-amino-2-ethyl-1H-imidazo(4,5c)quinolin-1-yl)butyl)methanesulfonamide
CID 10309114
11-(2-Methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157187
13-Amino-11-(4-methylphenyl)-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
CID 699043
1-(3-Morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
1-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile
CID 3159270
1-(3-Hydroxypropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3791406
2-amino-1-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
CID 1666392
3-Methyl-1-(methylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 767452
1-(4-Cyclohexylpiperazin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 984666
3-Methyl-1-(propylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157181
4-Phenylamino-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
CID 743374
1-(Cyclohexylamino)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 706089

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide (CID 60521222) is N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide is CCN(CCCNc1cc(C)c(C#N)c2nc3ccccc3n12)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is SMLWNMCAUFJLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-4-23(27(3,25)26)11-7-10-21-18-12-14(2)15(13-20)19-22-16-8-5-6-9-17(16)24(18)19/h5-6,8-9,12,21H,4,7,10-11H2,1-3H3.
What are the key properties of N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 60521222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).