4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C19H18BrN3OS — CID 8892929

IUPAC4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C19H18BrN3OS/c20-18-7-6-17(25-18)14-22-9-11-23(12-10-22)19(24)8-5-15-1-3-16(13-21)4-2-15/h1-8H,9-12,14H2/b8-5+
InChIKeyBDAJOTIWBABKRV-VMPITWQZSA-N
MW416.34 g/mol
LogP3.74
Rot. Bonds4

About 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 8892929) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID8892929
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C19H18BrN3OS/c20-18-7-6-17(25-18)14-22-9-11-23(12-10-22)19(24)8-5-15-1-3-16(13-21)4-2-15/h1-8H,9-12,14H2/b8-5+
InChIKeyBDAJOTIWBABKRV-VMPITWQZSA-N
XLogP3.74
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8624059
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111361029
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
N-[4-[(E)-3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 37280085
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703333
4-[[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279831
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
(1-aminocyclohexyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832814

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 8892929) is 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is BDAJOTIWBABKRV-VMPITWQZSA-N. The full InChI is InChI=1S/C19H18BrN3OS/c20-18-7-6-17(25-18)14-22-9-11-23(12-10-22)19(24)8-5-15-1-3-16(13-21)4-2-15/h1-8H,9-12,14H2/b8-5+.
What are the key properties of 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 416.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 8892929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).