1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol

C29H30F2N2O2S — CID 139810790

IUPAC1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol
SMILESOC(COCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc2sccc2c1
InChIInChI=1S/C29H30F2N2O2S/c30-25-6-1-21(2-7-25)29(22-3-8-26(31)9-4-22)33-14-12-32(13-15-33)16-17-35-20-27(34)23-5-10-28-24(19-23)11-18-36-28/h1-11,18-19,27,29,34H,12-17,20H2
InChIKeyHDHMFJMVUDLBNC-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.64
Rot. Bonds9

About 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol

1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 139810790) has the molecular formula C29H30F2N2O2S and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol
PubChem CID139810790
Molecular FormulaC29H30F2N2O2S
Molecular Weight508.63 g/mol
Exact Mass508.20
IUPAC Name1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol
SMILESOC(COCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc2sccc2c1
InChIInChI=1S/C29H30F2N2O2S/c30-25-6-1-21(2-7-25)29(22-3-8-26(31)9-4-22)33-14-12-32(13-15-33)16-17-35-20-27(34)23-5-10-28-24(19-23)11-18-36-28/h1-11,18-19,27,29,34H,12-17,20H2
InChIKeyHDHMFJMVUDLBNC-UHFFFAOYSA-N
XLogP5.64
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol
CID 139810907
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methoxypropan-2-ol
CID 58891222
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
1-[2-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]ethoxy]butane-2,3-diol;hydrochloride
CID 142237381
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3-fluoroaniline
CID 19827128
2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 59570496
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 56509402
1-phenyl-2-(2-pyrrolidin-1-ylethoxy)ethanol;hydrochloride
CID 138397159
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(6-fluoro-1,3-benzothiazol-2-yl)propan-2-one
CID 59178282
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-methylpiperazine
CID 4742801

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol (CID 139810790) is 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol is OC(COCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is HDHMFJMVUDLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2S/c30-25-6-1-21(2-7-25)29(22-3-8-26(31)9-4-22)33-14-12-32(13-15-33)16-17-35-20-27(34)23-5-10-28-24(19-23)11-18-36-28/h1-11,18-19,27,29,34H,12-17,20H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 508.63 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 139810790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).