1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

C17H23N3OS — CID 78771129

IUPAC1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)N2CCCCCCC2)nc2ccccc21
InChIInChI=1S/C17H23N3OS/c1-19-15-10-6-5-9-14(15)18-17(19)22-13-16(21)20-11-7-3-2-4-8-12-20/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyWAEUVYGVEBSWMG-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.46
Rot. Bonds3

About 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 78771129) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
PubChem CID78771129
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)N2CCCCCCC2)nc2ccccc21
InChIInChI=1S/C17H23N3OS/c1-19-15-10-6-5-9-14(15)18-17(19)22-13-16(21)20-11-7-3-2-4-8-12-20/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKeyWAEUVYGVEBSWMG-UHFFFAOYSA-N
XLogP3.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 9362571
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 645257
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 40673779
N-(2,6-dimethylphenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 27929631
1'-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46959558
2-(4-fluorophenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetonitrile
CID 112810418
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (CID 78771129) is 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is Cn1c(SCC(=O)N2CCCCCCC2)nc2ccccc21.
What is the InChIKey of 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is WAEUVYGVEBSWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-19-15-10-6-5-9-14(15)18-17(19)22-13-16(21)20-11-7-3-2-4-8-12-20/h5-6,9-10H,2-4,7-8,11-13H2,1H3.
What are the key properties of 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 317.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 78771129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).