(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride

C22H25ClN4O5S — CID 44553645

IUPAC(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)n3)CC2)cc1.Cl
InChIInChI=1S/C22H24N4O5S.ClH/c1-32(30,31)20-9-7-19(8-10-20)25-13-15-26(16-14-25)22(28)12-6-18-4-2-3-17(23-18)5-11-21(27)24-29;/h2-12,29H,13-16H2,1H3,(H,24,27);1H/b11-5+,12-6+;
InChIKeyXHHPOPYAZFSCIY-JPAPVDFESA-N
MW492.99 g/mol
LogP1.79
Rot. Bonds6

About (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride

(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride (PubChem CID 44553645) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
PubChem CID44553645
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)n3)CC2)cc1.Cl
InChIInChI=1S/C22H24N4O5S.ClH/c1-32(30,31)20-9-7-19(8-10-20)25-13-15-26(16-14-25)22(28)12-6-18-4-2-3-17(23-18)5-11-21(27)24-29;/h2-12,29H,13-16H2,1H3,(H,24,27);1H/b11-5+,12-6+;
InChIKeyXHHPOPYAZFSCIY-JPAPVDFESA-N
XLogP1.79
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067538
3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 75067544
3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067343
(E)-1-[4-(4-methylsulfonylphenyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 6083293
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244899
(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552937
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
N-hydroxy-3-[6-[3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 74428632
(E)-3-[6-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552941
N-hydroxy-3-[3-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide;hydrochloride
CID 173045059
(E)-N-hydroxy-3-[6-[(E)-3-(4-methyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 44553989

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride (CID 44553645) is (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride is CS(=O)(=O)c1ccc(N2CCN(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)n3)CC2)cc1.Cl.
What is the InChIKey of (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
The InChIKey is XHHPOPYAZFSCIY-JPAPVDFESA-N. The full InChI is InChI=1S/C22H24N4O5S.ClH/c1-32(30,31)20-9-7-19(8-10-20)25-13-15-26(16-14-25)22(28)12-6-18-4-2-3-17(23-18)5-11-21(27)24-29;/h2-12,29H,13-16H2,1H3,(H,24,27);1H/b11-5+,12-6+;.
What are the key properties of (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride?
(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride has a molecular weight of 492.99 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 44553645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).