(2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile

C20H20BrN3O2S — CID 97220506

IUPAC(2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile
SMILESN#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C20H20BrN3O2S/c21-16-5-3-15(4-6-16)17(14-22)23-9-11-24(12-10-23)20(26)8-7-18(25)19-2-1-13-27-19/h1-6,13,17H,7-12H2/t17-/m0/s1
InChIKeyYRJVLEJFNAYODX-KRWDZBQOSA-N
MW446.37 g/mol
LogP3.88
Rot. Bonds6

About (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile

(2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile (PubChem CID 97220506) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile
PubChem CID97220506
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name(2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile
SMILESN#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C20H20BrN3O2S/c21-16-5-3-15(4-6-16)17(14-22)23-9-11-24(12-10-23)20(26)8-7-18(25)19-2-1-13-27-19/h1-6,13,17H,7-12H2/t17-/m0/s1
InChIKeyYRJVLEJFNAYODX-KRWDZBQOSA-N
XLogP3.88
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile 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

1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
CID 110349765
2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 17424248
2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
CID 110350349
2-(4-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46570598
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 110346797
2-(4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 110349764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile (CID 97220506) is (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile is N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)CCC(=O)c2cccs2)CC1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile?
The InChIKey is YRJVLEJFNAYODX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c21-16-5-3-15(4-6-16)17(14-22)23-9-11-24(12-10-23)20(26)8-7-18(25)19-2-1-13-27-19/h1-6,13,17H,7-12H2/t17-/m0/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile?
(2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile has a molecular weight of 446.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-2-[4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 97220506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).