1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

C16H21N3O3S — CID 70719361

IUPAC1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3CCOCC(CO)C3)[nH]c2c1
InChIInChI=1S/C16H21N3O3S/c1-11-2-3-13-14(6-11)18-16(17-13)23-10-15(21)19-4-5-22-9-12(7-19)8-20/h2-3,6,12,20H,4-5,7-10H2,1H3,(H,17,18)
InChIKeyBQLWBEORJOTNJJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.43
Rot. Bonds4

About 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 70719361) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID70719361
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)N3CCOCC(CO)C3)[nH]c2c1
InChIInChI=1S/C16H21N3O3S/c1-11-2-3-13-14(6-11)18-16(17-13)23-10-15(21)19-4-5-22-9-12(7-19)8-20/h2-3,6,12,20H,4-5,7-10H2,1H3,(H,17,18)
InChIKeyBQLWBEORJOTNJJ-UHFFFAOYSA-N
XLogP1.43
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775
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1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
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1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 42170291
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2087301
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9198117
1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 133131221
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
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2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 70719361) is 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is Cc1ccc2nc(SCC(=O)N3CCOCC(CO)C3)[nH]c2c1.
What is the InChIKey of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is BQLWBEORJOTNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-2-3-13-14(6-11)18-16(17-13)23-10-15(21)19-4-5-22-9-12(7-19)8-20/h2-3,6,12,20H,4-5,7-10H2,1H3,(H,17,18).
What are the key properties of 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 335.43 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 70719361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).