1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol

C26H27ClN2OS — CID 3074376

IUPAC1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol
SMILESOC(CN1CCN(C2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2OS/c27-21-11-9-19(10-12-21)24(30)17-28-13-15-29(16-14-28)26-22-6-2-1-5-20(22)18-31-25-8-4-3-7-23(25)26/h1-12,24,26,30H,13-18H2
InChIKeyOUUZYWUMQUOBSM-UHFFFAOYSA-N
MW451.04 g/mol
LogP5.39
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol

1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol (PubChem CID 3074376) has the molecular formula C26H27ClN2OS and a molecular weight of 451.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol
PubChem CID3074376
Molecular FormulaC26H27ClN2OS
Molecular Weight451.04 g/mol
Exact Mass450.15
IUPAC Name1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol
SMILESOC(CN1CCN(C2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2OS/c27-21-11-9-19(10-12-21)24(30)17-28-13-15-29(16-14-28)26-22-6-2-1-5-20(22)18-31-25-8-4-3-7-23(25)26/h1-12,24,26,30H,13-18H2
InChIKeyOUUZYWUMQUOBSM-UHFFFAOYSA-N
XLogP5.39
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol with MolForge

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Related Compounds

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 11121672
1-[1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)azetidin-3-yl]-N-methylmethanamine
CID 70621906
[4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-cyclopentylmethanone
CID 36882205
1-(4-chlorophenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 111118369
3-[1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 92968130
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
4-[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 110884687
4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
CID 111116518
(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol
CID 30738286

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol (CID 3074376) is 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol is OC(CN1CCN(C2c3ccccc3CSc3ccccc32)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol?
The InChIKey is OUUZYWUMQUOBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2OS/c27-21-11-9-19(10-12-21)24(30)17-28-13-15-29(16-14-28)26-22-6-2-1-5-20(22)18-31-25-8-4-3-7-23(25)26/h1-12,24,26,30H,13-18H2.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol?
1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol has a molecular weight of 451.04 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 3074376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).