ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide

C23H31FN4O2S — CID 145156855

IUPACethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC.CC(C)(F)c1ccc(SN2CCN(c3ccccc3/C=C/C(=O)NO)CC2)cn1
InChIInChI=1S/C21H25FN4O2S.C2H6/c1-21(2,22)19-9-8-17(15-23-19)29-26-13-11-25(12-14-26)18-6-4-3-5-16(18)7-10-20(27)24-28;1-2/h3-10,15,28H,11-14H2,1-2H3,(H,24,27);1-2H3/b10-7+;
InChIKeyNFQFSNHTXDYEJJ-HCUGZAAXSA-N
MW446.59 g/mol
LogP4.66
Rot. Bonds6

About ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide

ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 145156855) has the molecular formula C23H31FN4O2S and a molecular weight of 446.59 g/mol. Its IUPAC name is ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Nameethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID145156855
Molecular FormulaC23H31FN4O2S
Molecular Weight446.59 g/mol
Exact Mass446.22
IUPAC Nameethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
SMILESCC.CC(C)(F)c1ccc(SN2CCN(c3ccccc3/C=C/C(=O)NO)CC2)cn1
InChIInChI=1S/C21H25FN4O2S.C2H6/c1-21(2,22)19-9-8-17(15-23-19)29-26-13-11-25(12-14-26)18-6-4-3-5-16(18)7-10-20(27)24-28;1-2/h3-10,15,28H,11-14H2,1-2H3,(H,24,27);1-2H3/b10-7+;
InChIKeyNFQFSNHTXDYEJJ-HCUGZAAXSA-N
XLogP4.66
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
CID 145156888
(E)-3-[2-[4-(5-chlorothiophen-2-yl)sulfanylpiperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 145156878
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514032
(E)-N-hydroxy-3-[2-[4-(4,4,4-trifluorobutanoyl)piperidin-1-yl]phenyl]prop-2-enamide
CID 139382216
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
(E)-3-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514118
(E)-3-[2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514028
(E)-3-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513951
tert-butyl 5-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
CID 122535860
(E)-3-[2-[4-[2-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513920
1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine
CID 155210645

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide (CID 145156855) is ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide is CC.CC(C)(F)c1ccc(SN2CCN(c3ccccc3/C=C/C(=O)NO)CC2)cn1.
What is the InChIKey of ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is NFQFSNHTXDYEJJ-HCUGZAAXSA-N. The full InChI is InChI=1S/C21H25FN4O2S.C2H6/c1-21(2,22)19-9-8-17(15-23-19)29-26-13-11-25(12-14-26)18-6-4-3-5-16(18)7-10-20(27)24-28;1-2/h3-10,15,28H,11-14H2,1-2H3,(H,24,27);1-2H3/b10-7+;.
What are the key properties of ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide?
ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 446.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 145156855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).