2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol

C20H32N2O2S2 — CID 45228412

IUPAC2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(C2CSCCSC2)CC1CCO
InChIInChI=1S/C20H32N2O2S2/c1-2-24-20-6-4-3-5-17(20)13-21-8-9-22(14-18(21)7-10-23)19-15-25-11-12-26-16-19/h3-6,18-19,23H,2,7-16H2,1H3
InChIKeyAWTBZQJRNNHZRM-UHFFFAOYSA-N
MW396.62 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45228412) has the molecular formula C20H32N2O2S2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45228412
Molecular FormulaC20H32N2O2S2
Molecular Weight396.62 g/mol
Exact Mass396.19
IUPAC Name2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(C2CSCCSC2)CC1CCO
InChIInChI=1S/C20H32N2O2S2/c1-2-24-20-6-4-3-5-17(20)13-21-8-9-22(14-18(21)7-10-23)19-15-25-11-12-26-16-19/h3-6,18-19,23H,2,7-16H2,1H3
InChIKeyAWTBZQJRNNHZRM-UHFFFAOYSA-N
XLogP2.80
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 30733578
2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45233527
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-4-[1-(2-fluorophenyl)piperidin-4-yl]piperazin-2-yl]ethanol
CID 98586511
2-[4-[(2-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228561
2-[(2R)-4-[(2,6-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98572077
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
CID 51634123
2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28953278
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45190546
2-[(2R)-4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98588287
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 51627130
2-[(2S)-4-(3-chloro-2-pyridinyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 95861594
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45228412) is 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is CCOc1ccccc1CN1CCN(C2CSCCSC2)CC1CCO.
What is the InChIKey of 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is AWTBZQJRNNHZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S2/c1-2-24-20-6-4-3-5-17(20)13-21-8-9-22(14-18(21)7-10-23)19-15-25-11-12-26-16-19/h3-6,18-19,23H,2,7-16H2,1H3.
What are the key properties of 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 396.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45228412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).