(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile

C25H26BrN4O2S+ — CID 2310538

IUPAC(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C25H25BrN4O2S/c1-2-32-24-6-4-3-5-22(24)30-13-11-29(12-14-30)16-23(31)20(15-27)25-28-21(17-33-25)18-7-9-19(26)10-8-18/h3-10,17,20H,2,11-14,16H2,1H3/p+1/t20-/m1/s1
InChIKeyGBUPPWCGMMQESK-HXUWFJFHSA-O
MW526.48 g/mol
LogP3.55
Rot. Bonds8

About (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile

(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile (PubChem CID 2310538) has the molecular formula C25H26BrN4O2S+ and a molecular weight of 526.48 g/mol. Its IUPAC name is (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile
PubChem CID2310538
Molecular FormulaC25H26BrN4O2S+
Molecular Weight526.48 g/mol
Exact Mass525.10
IUPAC Name(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1
InChIInChI=1S/C25H25BrN4O2S/c1-2-32-24-6-4-3-5-22(24)30-13-11-29(12-14-30)16-23(31)20(15-27)25-28-21(17-33-25)18-7-9-19(26)10-8-18/h3-10,17,20H,2,11-14,16H2,1H3/p+1/t20-/m1/s1
InChIKeyGBUPPWCGMMQESK-HXUWFJFHSA-O
XLogP3.55
TPSA70.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 2310567
4-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 4091222
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetohydrazide
CID 7060420
N-(3-cyanothiophen-2-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2406609
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 7417896
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
CID 32627234
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxoheptanenitrile
CID 94815121
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8691425
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile?
The IUPAC name of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile (CID 2310538) is (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile.
What is the SMILES notation for (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile?
The canonical SMILES for (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile is CCOc1ccccc1N1CC[NH+](CC(=O)[C@@H](C#N)c2nc(-c3ccc(Br)cc3)cs2)CC1.
What is the InChIKey of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile?
The InChIKey is GBUPPWCGMMQESK-HXUWFJFHSA-O. The full InChI is InChI=1S/C25H25BrN4O2S/c1-2-32-24-6-4-3-5-22(24)30-13-11-29(12-14-30)16-23(31)20(15-27)25-28-21(17-33-25)18-7-9-19(26)10-8-18/h3-10,17,20H,2,11-14,16H2,1H3/p+1/t20-/m1/s1.
What are the key properties of (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile?
(2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile has a molecular weight of 526.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-oxobutanenitrile is sourced from PubChem (CID 2310538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).