2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone

C20H27N3O2S — CID 167883378

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone
SMILESCC(SCC(=O)N1CC2(CCCC2)OCC1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H27N3O2S/c1-14-11-25-20(9-5-6-10-20)13-23(14)18(24)12-26-15(2)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3,(H,21,22)
InChIKeyBLUGFDQCGSOEEX-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.92
Rot. Bonds4

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone (PubChem CID 167883378) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone
PubChem CID167883378
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone
SMILESCC(SCC(=O)N1CC2(CCCC2)OCC1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H27N3O2S/c1-14-11-25-20(9-5-6-10-20)13-23(14)18(24)12-26-15(2)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3,(H,21,22)
InChIKeyBLUGFDQCGSOEEX-UHFFFAOYSA-N
XLogP3.92
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
CID 119435358
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 78838685
(3S,4S)-1-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112540
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769650
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759996
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110887571
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78838634
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119543817
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 78770485

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone (CID 167883378) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone is CC(SCC(=O)N1CC2(CCCC2)OCC1C)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is BLUGFDQCGSOEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14-11-25-20(9-5-6-10-20)13-23(14)18(24)12-26-15(2)19-21-16-7-3-4-8-17(16)22-19/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 373.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 167883378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).