N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide

C22H22N4O2S — CID 123710050

IUPACN-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3nccc4ccccc34)CC2)cc1
InChIInChI=1S/C22H22N4O2S/c1-2-21(27)24-18-7-9-19(10-8-18)29(28)26-15-13-25(14-16-26)22-20-6-4-3-5-17(20)11-12-23-22/h2-12H,1,13-16H2,(H,24,27)
InChIKeyLUHDSLZOMVGGLO-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.20
Rot. Bonds5

About N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide

N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide (PubChem CID 123710050) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide
PubChem CID123710050
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3nccc4ccccc34)CC2)cc1
InChIInChI=1S/C22H22N4O2S/c1-2-21(27)24-18-7-9-19(10-8-18)29(28)26-15-13-25(14-16-26)22-20-6-4-3-5-17(20)11-12-23-22/h2-12H,1,13-16H2,(H,24,27)
InChIKeyLUHDSLZOMVGGLO-UHFFFAOYSA-N
XLogP3.20
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide
CID 123512286
N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
CID 123848914
N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
CID 123854213
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
4-isoquinolin-1-ylthiomorpholine
CID 171328602
[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid
CID 121415420
N-[1-[3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
CID 166048301
N-[1-[(3R)-3-[(5-bromopyrimidin-2-yl)amino]pyrrolidin-1-yl]isoquinolin-6-yl]prop-2-enamide
CID 163288761
N-[(4-fluoro-1-isoquinolin-1-ylpiperidin-4-yl)methyl]acetamide
CID 165433026
N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-1-ylpiperidine-4-carboxamide
CID 155544056
N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfinyl)phenyl]pyridine-2-carboxamide
CID 91306213
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide (CID 123710050) is N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)N2CCN(c3nccc4ccccc34)CC2)cc1.
What is the InChIKey of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide?
The InChIKey is LUHDSLZOMVGGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-2-21(27)24-18-7-9-19(10-8-18)29(28)26-15-13-25(14-16-26)22-20-6-4-3-5-17(20)11-12-23-22/h2-12H,1,13-16H2,(H,24,27).
What are the key properties of N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide?
N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide has a molecular weight of 406.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide is sourced from PubChem (CID 123710050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).