1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole

C18H24N6O2S2 — CID 24600478

IUPAC1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CSc2n[nH]c(C)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C18H24N6O2S2/c1-3-24-16-8-7-14(28(25,26)23-9-5-4-6-10-23)11-15(16)20-17(24)12-27-18-19-13(2)21-22-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21,22)
InChIKeyMXPODDPOMKTLHN-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.95
Rot. Bonds6

About 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole

1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole (PubChem CID 24600478) has the molecular formula C18H24N6O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
PubChem CID24600478
Molecular FormulaC18H24N6O2S2
Molecular Weight420.56 g/mol
Exact Mass420.14
IUPAC Name1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CSc2n[nH]c(C)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C18H24N6O2S2/c1-3-24-16-8-7-14(28(25,26)23-9-5-4-6-10-23)11-15(16)20-17(24)12-27-18-19-13(2)21-22-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21,22)
InChIKeyMXPODDPOMKTLHN-UHFFFAOYSA-N
XLogP2.95
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole with MolForge

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Related Compounds

4-[2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 16587871
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 41432042
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
(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-piperidin-1-ylethanone
CID 17449106
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500465
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
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
4-[2-[(2,4-difluorophenyl)sulfanylmethyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27640814

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole (CID 24600478) is 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole is CCn1c(CSc2n[nH]c(C)n2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The InChIKey is MXPODDPOMKTLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S2/c1-3-24-16-8-7-14(28(25,26)23-9-5-4-6-10-23)11-15(16)20-17(24)12-27-18-19-13(2)21-22-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21,22).
What are the key properties of 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole?
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole has a molecular weight of 420.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 24600478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).