2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone

C21H30N4O3S2 — CID 17449106

IUPAC2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H30N4O3S2/c1-2-25-19-10-9-17(30(27,28)24-13-7-4-8-14-24)15-18(19)22-21(25)29-16-20(26)23-11-5-3-6-12-23/h9-10,15H,2-8,11-14,16H2,1H3
InChIKeyAIAOVKICWSBIHB-UHFFFAOYSA-N
MW450.63 g/mol
LogP3.34
Rot. Bonds6

About 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 17449106) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID17449106
Molecular FormulaC21H30N4O3S2
Molecular Weight450.63 g/mol
Exact Mass450.18
IUPAC Name2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESCCn1c(SCC(=O)N2CCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H30N4O3S2/c1-2-25-19-10-9-17(30(27,28)24-13-7-4-8-14-24)15-18(19)22-21(25)29-16-20(26)23-11-5-3-6-12-23/h9-10,15H,2-8,11-14,16H2,1H3
InChIKeyAIAOVKICWSBIHB-UHFFFAOYSA-N
XLogP3.34
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
CID 17391703
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4826957
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 16514875
N-(2,6-difluorophenyl)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514918
N-cyclohexyl-3-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 55481888
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-(2-fluoro-4-methylphenyl)acetamide
CID 16514877
1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488379
(2R)-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 41291104
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone (CID 17449106) is 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone is CCn1c(SCC(=O)N2CCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is AIAOVKICWSBIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-2-25-19-10-9-17(30(27,28)24-13-7-4-8-14-24)15-18(19)22-21(25)29-16-20(26)23-11-5-3-6-12-23/h9-10,15H,2-8,11-14,16H2,1H3.
What are the key properties of 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 450.63 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 17449106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).