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

C20H32N2O2S2 — CID 45233527

IUPAC2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccc(CN2CCN(C3CSCCSC3)CC2CCO)cc1
InChIInChI=1S/C20H32N2O2S2/c1-2-24-20-5-3-17(4-6-20)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
InChIKeyLSMUWNANQPBERN-UHFFFAOYSA-N
MW396.62 g/mol
LogP2.80
Rot. Bonds7

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

2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45233527) 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-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45233527
Molecular FormulaC20H32N2O2S2
Molecular Weight396.62 g/mol
Exact Mass396.19
IUPAC Name2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccc(CN2CCN(C3CSCCSC3)CC2CCO)cc1
InChIInChI=1S/C20H32N2O2S2/c1-2-24-20-5-3-17(4-6-20)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
InChIKeyLSMUWNANQPBERN-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

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

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Related Compounds

2-[(2S)-4-(1,4-dithiepan-6-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28953278
2-[4-(1,4-dithiepan-6-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45228412
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol
CID 98573458
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29026656
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30733237
2-[1-(2,2-dimethylpropyl)-4-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45211012
2-[(2R)-4-(3-chloro-2-pyridinyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98769675
3-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 29152620
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)piperazin-2-yl]ethanol
CID 98587052
2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 56885912
2-[(2S)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28730365
2-[(2R)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98566789

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45233527) is 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is CCOc1ccc(CN2CCN(C3CSCCSC3)CC2CCO)cc1.
What is the InChIKey of 2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is LSMUWNANQPBERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S2/c1-2-24-20-5-3-17(4-6-20)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-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(1,4-dithiepan-6-yl)-1-[(4-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-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45233527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).