3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C17H18N4OS — CID 95309621

IUPAC3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCC[S@@](C)=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H18N4OS/c1-12-10-16(19-8-5-9-23(2)22)21-15-7-4-3-6-14(15)20-17(21)13(12)11-18/h3-4,6-7,10,19H,5,8-9H2,1-2H3/t23-/m1/s1
InChIKeyWKYPLVSRJJHGRF-HSZRJFAPSA-N
MW326.43 g/mol
LogP2.85
Rot. Bonds5

About 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 95309621) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID95309621
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCC[S@@](C)=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H18N4OS/c1-12-10-16(19-8-5-9-23(2)22)21-15-7-4-3-6-14(15)20-17(21)13(12)11-18/h3-4,6-7,10,19H,5,8-9H2,1-2H3/t23-/m1/s1
InChIKeyWKYPLVSRJJHGRF-HSZRJFAPSA-N
XLogP2.85
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
1-[2-(diethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 689389
N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 60521222
3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743371
3-methyl-1-[2-(triazol-1-yl)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133449504
3-methyl-1-(pyridin-1-ium-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4745158
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
3-methyl-1-[(5-methyl-2-pyridinyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 166272952
3-methyl-1-[[(2S)-oxolan-2-yl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 706064
3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 33373322
3-methyl-1-[2-(oxolan-2-ylmethoxy)ethylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133315015

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 95309621) is 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NCCC[S@@](C)=O)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WKYPLVSRJJHGRF-HSZRJFAPSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12-10-16(19-8-5-9-23(2)22)21-15-7-4-3-6-14(15)20-17(21)13(12)11-18/h3-4,6-7,10,19H,5,8-9H2,1-2H3/t23-/m1/s1.
What are the key properties of 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 326.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 95309621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).