(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide

C21H22FN3O3S — CID 122514032

IUPAC(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(C(=O)CSc2ccc(F)cc2)CC1)NO
InChIInChI=1S/C21H22FN3O3S/c22-17-6-8-18(9-7-17)29-15-21(27)25-13-11-24(12-14-25)19-4-2-1-3-16(19)5-10-20(26)23-28/h1-10,28H,11-15H2,(H,23,26)/b10-5+
InChIKeyMEOHGYVLQXKFHT-BJMVGYQFSA-N
MW415.49 g/mol
LogP2.79
Rot. Bonds6

About (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 122514032) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID122514032
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCN(C(=O)CSc2ccc(F)cc2)CC1)NO
InChIInChI=1S/C21H22FN3O3S/c22-17-6-8-18(9-7-17)29-15-21(27)25-13-11-24(12-14-25)19-4-2-1-3-16(19)5-10-20(26)23-28/h1-10,28H,11-15H2,(H,23,26)/b10-5+
InChIKeyMEOHGYVLQXKFHT-BJMVGYQFSA-N
XLogP2.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-3-[2-[4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514284
(E)-3-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513951
(E)-3-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514118
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
(E)-3-[2-[4-[2-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513920
(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
CID 145156888
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 106671220
(E)-3-[2-[4-[(4-acetylpiperazin-2-yl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 155210638
(E)-N-hydroxy-3-[2-[4-(4,4,4-trifluorobutanoyl)piperidin-1-yl]phenyl]prop-2-enamide
CID 139382216
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide (CID 122514032) is (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccccc1N1CCN(C(=O)CSc2ccc(F)cc2)CC1)NO.
What is the InChIKey of (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is MEOHGYVLQXKFHT-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c22-17-6-8-18(9-7-17)29-15-21(27)25-13-11-24(12-14-25)19-4-2-1-3-16(19)5-10-20(26)23-28/h1-10,28H,11-15H2,(H,23,26)/b10-5+.
What are the key properties of (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 415.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 122514032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).