(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

C14H18BrN3O2 — CID 96570073

IUPAC(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)c2occc2Br)CC1
InChIInChI=1S/C14H18BrN3O2/c1-10(2)12(9-16)17-4-6-18(7-5-17)14(19)13-11(15)3-8-20-13/h3,8,10,12H,4-7H2,1-2H3/t12-/m1/s1
InChIKeyDBLRSIAXIQHURG-GFCCVEGCSA-N
MW340.22 g/mol
LogP2.35
Rot. Bonds3

About (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile

(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 96570073) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
PubChem CID96570073
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(C(=O)c2occc2Br)CC1
InChIInChI=1S/C14H18BrN3O2/c1-10(2)12(9-16)17-4-6-18(7-5-17)14(19)13-11(15)3-8-20-13/h3,8,10,12H,4-7H2,1-2H3/t12-/m1/s1
InChIKeyDBLRSIAXIQHURG-GFCCVEGCSA-N
XLogP2.35
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile 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

2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71975374
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone
CID 119519300
3-methyl-2-[4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 56586204
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 86799289
(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 99630673
2-[4-(2-anilinobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 56532555
2-[4-(4-methoxythiophene-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71865601
2-[4-(3-ethoxypyridine-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71979464
2-[4-[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56583117
(2S)-4-(3-bromofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 124610786
(3-bromofuran-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile (CID 96570073) is (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is CC(C)[C@@H](C#N)N1CCN(C(=O)c2occc2Br)CC1.
What is the InChIKey of (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is DBLRSIAXIQHURG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-10(2)12(9-16)17-4-6-18(7-5-17)14(19)13-11(15)3-8-20-13/h3,8,10,12H,4-7H2,1-2H3/t12-/m1/s1.
What are the key properties of (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile?
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 340.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 96570073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).