1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride

C20H25ClN4O3S — CID 162331424

IUPAC1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride
SMILESCS(=O)c1cc(C(N)=O)c2nc3ccccc3n2c1N1CCC(C)(CO)CC1.Cl
InChIInChI=1S/C20H24N4O3S.ClH/c1-20(12-25)7-9-23(10-8-20)19-16(28(2)27)11-13(17(21)26)18-22-14-5-3-4-6-15(14)24(18)19;/h3-6,11,25H,7-10,12H2,1-2H3,(H2,21,26);1H
InChIKeyIFOWFNAODMDTSG-UHFFFAOYSA-N
MW436.97 g/mol
LogP2.34
Rot. Bonds4

About 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride

1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride (PubChem CID 162331424) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride
PubChem CID162331424
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride
SMILESCS(=O)c1cc(C(N)=O)c2nc3ccccc3n2c1N1CCC(C)(CO)CC1.Cl
InChIInChI=1S/C20H24N4O3S.ClH/c1-20(12-25)7-9-23(10-8-20)19-16(28(2)27)11-13(17(21)26)18-22-14-5-3-4-6-15(14)24(18)19;/h3-6,11,25H,7-10,12H2,1-2H3,(H2,21,26);1H
InChIKeyIFOWFNAODMDTSG-UHFFFAOYSA-N
XLogP2.34
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987
16-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
CID 71275222
benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate
CID 71275105
3-[4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-4,11-diazapentacyclo[13.2.1.02,14.04,12.05,10]octadeca-2,5,7,9,11,13-hexaene-13-carboxamide
CID 54588471
16-[4-cyano-4-(hydroxymethyl)piperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
CID 71276920
2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162333710
16-[(3S,4R)-3-fluoro-4-(hydroxymethyl)-4-methoxypiperidin-1-yl]-13,13-dimethyl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
CID 71274869
2-(2,2-dimethylpiperazin-1-yl)quinoline-4-carboxamide
CID 65463226
2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 158433253
2-(4-hydroxy-4-methylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 81108049
11-chloro-9,9-dimethyl-8,10-dihydro-7H-benzimidazolo[1,2-b]isoquinoline-6-carboxamide
CID 89417880
5-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole-2-carboxamide
CID 166278646

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride (CID 162331424) is 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride is CS(=O)c1cc(C(N)=O)c2nc3ccccc3n2c1N1CCC(C)(CO)CC1.Cl.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride?
The InChIKey is IFOWFNAODMDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S.ClH/c1-20(12-25)7-9-23(10-8-20)19-16(28(2)27)11-13(17(21)26)18-22-14-5-3-4-6-15(14)24(18)19;/h3-6,11,25H,7-10,12H2,1-2H3,(H2,21,26);1H.
What are the key properties of 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride?
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 436.97 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162331424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).