5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile

C25H31BrN4OS — CID 22393831

IUPAC5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(Br)c2)CC1)c1ccc(C#N)s1
InChIInChI=1S/C25H31BrN4OS/c1-20(2)25(19-28,24-8-7-23(18-27)32-24)9-4-10-29-11-13-30(14-12-29)15-16-31-22-6-3-5-21(26)17-22/h3,5-8,17,20H,4,9-16H2,1-2H3
InChIKeyOTCQWAVTQKTFGV-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.28
Rot. Bonds10

About 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile

5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile (PubChem CID 22393831) has the molecular formula C25H31BrN4OS and a molecular weight of 515.52 g/mol. Its IUPAC name is 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile
PubChem CID22393831
Molecular FormulaC25H31BrN4OS
Molecular Weight515.52 g/mol
Exact Mass514.14
IUPAC Name5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2cccc(Br)c2)CC1)c1ccc(C#N)s1
InChIInChI=1S/C25H31BrN4OS/c1-20(2)25(19-28,24-8-7-23(18-27)32-24)9-4-10-29-11-13-30(14-12-29)15-16-31-22-6-3-5-21(26)17-22/h3,5-8,17,20H,4,9-16H2,1-2H3
InChIKeyOTCQWAVTQKTFGV-UHFFFAOYSA-N
XLogP5.28
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile with MolForge

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Related Compounds

5-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 22393592
5-[3-[4-[4-cyano-4-(5-cyanothiophen-2-yl)-5-methylhexyl]piperazin-1-yl]propyl]thiophene-2-carbonitrile
CID 10276667
4-[3-cyano-6-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-2-methylhexan-3-yl]thiophene-2-carbonitrile
CID 71169793
CID 163654273
CID 163654273
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-(3-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 22718338
5-[4-[2-(4-methylthiophen-2-yl)oxyethyl]piperazin-1-yl]-2-propan-2-yl-2-thiophen-2-ylpentanenitrile
CID 69381220
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
CID 22718242
2-(4-isocyanothiophen-2-yl)-5-[4-[2-(4-methylsulfonylphenoxy)ethyl]piperazin-1-yl]-2-propan-2-ylpentanenitrile
CID 20800741
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63387700
4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
tert-butyl 4-[3-(3-bromophenoxy)propyl]piperazine-1-carboxylate
CID 91759017

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile (CID 22393831) is 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile is CC(C)C(C#N)(CCCN1CCN(CCOc2cccc(Br)c2)CC1)c1ccc(C#N)s1.
What is the InChIKey of 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile?
The InChIKey is OTCQWAVTQKTFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4OS/c1-20(2)25(19-28,24-8-7-23(18-27)32-24)9-4-10-29-11-13-30(14-12-29)15-16-31-22-6-3-5-21(26)17-22/h3,5-8,17,20H,4,9-16H2,1-2H3.
What are the key properties of 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile?
5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile has a molecular weight of 515.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-3-cyano-2-methylhexan-3-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 22393831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).