2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol

C16H22N2OS — CID 63738856

IUPAC2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C16H22N2OS/c19-11-10-17-6-3-7-18(9-8-17)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,13,19H,3,6-12H2
InChIKeyDWGXHMJBEJHQAQ-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol

2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 63738856) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
PubChem CID63738856
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C16H22N2OS/c19-11-10-17-6-3-7-18(9-8-17)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,13,19H,3,6-12H2
InChIKeyDWGXHMJBEJHQAQ-UHFFFAOYSA-N
XLogP2.40
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
(2S)-3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]propane-1,2-diol
CID 30637791
[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 138383820
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
2-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]acetic acid
CID 63738099
(3S)-1-(1-benzothiophen-3-ylmethyl)-3-propan-2-ylpiperidine
CID 66807220
10-(1-benzothiophen-3-ylmethyl)-6,10-diazaspiro[4.6]undecane
CID 64869502
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112834711
(1S)-1-[(3S)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine
CID 129369862

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol (CID 63738856) is 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is DWGXHMJBEJHQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-11-10-17-6-3-7-18(9-8-17)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,13,19H,3,6-12H2.
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 290.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 63738856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).