1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

C18H25N3O2S — CID 9018991

IUPAC1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCCCC3)[nH]c2c1
InChIInChI=1S/C18H25N3O2S/c1-2-23-14-8-9-15-16(12-14)20-18(19-15)24-13-17(22)21-10-6-4-3-5-7-11-21/h8-9,12H,2-7,10-11,13H2,1H3,(H,19,20)
InChIKeyBPILBIKJHMTPKF-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.85
Rot. Bonds5

About 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 9018991) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID9018991
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCCCC3)[nH]c2c1
InChIInChI=1S/C18H25N3O2S/c1-2-23-14-8-9-15-16(12-14)20-18(19-15)24-13-17(22)21-10-6-4-3-5-7-11-21/h8-9,12H,2-7,10-11,13H2,1H3,(H,19,20)
InChIKeyBPILBIKJHMTPKF-UHFFFAOYSA-N
XLogP3.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 155969854
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 17325057
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106746902
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40555975
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 9018991) is 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is CCOc1ccc2nc(SCC(=O)N3CCCCCCC3)[nH]c2c1.
What is the InChIKey of 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is BPILBIKJHMTPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-23-14-8-9-15-16(12-14)20-18(19-15)24-13-17(22)21-10-6-4-3-5-7-11-21/h8-9,12H,2-7,10-11,13H2,1H3,(H,19,20).
What are the key properties of 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 347.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 9018991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).