1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C24H25N5S — CID 71275043

IUPAC1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C2CCSCC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C#N)CC1
InChIInChI=1S/C24H25N5S/c1-16-22(18-8-12-30-13-9-18)19(15-26)23-27-20-4-2-3-5-21(20)29(23)24(16)28-10-6-17(14-25)7-11-28/h2-5,17-18H,6-13H2,1H3
InChIKeyGLGFBQNZSVICPZ-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.02
Rot. Bonds2

About 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71275043) has the molecular formula C24H25N5S and a molecular weight of 415.57 g/mol. Its IUPAC name is 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71275043
Molecular FormulaC24H25N5S
Molecular Weight415.57 g/mol
Exact Mass415.18
IUPAC Name1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C2CCSCC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C#N)CC1
InChIInChI=1S/C24H25N5S/c1-16-22(18-8-12-30-13-9-18)19(15-26)23-27-20-4-2-3-5-21(20)29(23)24(16)28-10-6-17(14-25)7-11-28/h2-5,17-18H,6-13H2,1H3
InChIKeyGLGFBQNZSVICPZ-UHFFFAOYSA-N
XLogP5.02
TPSA68.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71275135
1-(4-cyano-2-methyl-3-piperidin-4-ylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxamide
CID 71274989
1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide;hydrochloride
CID 158631686
1-[4-cyano-2-methyl-3-(oxolan-3-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide
CID 71275008
ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride
CID 162338755
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162159213
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274889
12-methoxy-16-piperazin-1-yl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274898
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71275043) is 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C2CCSCC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C#N)CC1.
What is the InChIKey of 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is GLGFBQNZSVICPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5S/c1-16-22(18-8-12-30-13-9-18)19(15-26)23-27-20-4-2-3-5-21(20)29(23)24(16)28-10-6-17(14-25)7-11-28/h2-5,17-18H,6-13H2,1H3.
What are the key properties of 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 415.57 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 71275043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).