2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C23H27N5O2S2 — CID 41432042

IUPAC2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCCn1c(CSc2nc(C)cc(C)c2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H27N5O2S2/c1-4-28-21-9-8-18(32(29,30)27-10-6-5-7-11-27)13-20(21)26-22(28)15-31-23-19(14-24)16(2)12-17(3)25-23/h8-9,12-13H,4-7,10-11,15H2,1-3H3
InChIKeyYSULEWVABGRQGB-UHFFFAOYSA-N
MW469.64 g/mol
LogP4.41
Rot. Bonds6

About 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 41432042) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID41432042
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC Name2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCCn1c(CSc2nc(C)cc(C)c2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C23H27N5O2S2/c1-4-28-21-9-8-18(32(29,30)27-10-6-5-7-11-27)13-20(21)26-22(28)15-31-23-19(14-24)16(2)12-17(3)25-23/h8-9,12-13H,4-7,10-11,15H2,1-3H3
InChIKeyYSULEWVABGRQGB-UHFFFAOYSA-N
XLogP4.41
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
1-cyclopropyl-3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30873352
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
1-ethyl-2-[(5-nitro-2-pyridinyl)sulfanyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25334429
4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27640814
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 41432042) is 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is CCn1c(CSc2nc(C)cc(C)c2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is YSULEWVABGRQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-4-28-21-9-8-18(32(29,30)27-10-6-5-7-11-27)13-20(21)26-22(28)15-31-23-19(14-24)16(2)12-17(3)25-23/h8-9,12-13H,4-7,10-11,15H2,1-3H3.
What are the key properties of 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 469.64 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 41432042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).