1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine

C18H23N5O4S — CID 155210645

IUPAC1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine
SMILESCn1ccc(N(C2CCN(c3ccccc3/C=C/C(=O)NO)CC2)S(=O)O)n1
InChIInChI=1S/C18H23N5O4S/c1-21-11-10-17(19-21)23(28(26)27)15-8-12-22(13-9-15)16-5-3-2-4-14(16)6-7-18(24)20-25/h2-7,10-11,15,25H,8-9,12-13H2,1H3,(H,20,24)(H,26,27)/b7-6+
InChIKeyHOJKTZSNLCQGOS-VOTSOKGWSA-N
MW405.48 g/mol
LogP1.55
Rot. Bonds6

About 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine

1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine (PubChem CID 155210645) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine.

Molecular Properties

Compound Name1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine
PubChem CID155210645
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine
SMILESCn1ccc(N(C2CCN(c3ccccc3/C=C/C(=O)NO)CC2)S(=O)O)n1
InChIInChI=1S/C18H23N5O4S/c1-21-11-10-17(19-21)23(28(26)27)15-8-12-22(13-9-15)16-5-3-2-4-14(16)6-7-18(24)20-25/h2-7,10-11,15,25H,8-9,12-13H2,1H3,(H,20,24)(H,26,27)/b7-6+
InChIKeyHOJKTZSNLCQGOS-VOTSOKGWSA-N
XLogP1.55
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.55
H-Bond Donors ≤ 53
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[pentyl(sulfinato)amino]piperidine
CID 174881146
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
(E)-N-hydroxy-3-[2-[4-(4,4,4-trifluorobutanoyl)piperidin-1-yl]phenyl]prop-2-enamide
CID 139382216
(E)-3-[2-(4-aminopiperidin-1-yl)phenyl]-N-methylprop-2-enamide
CID 145156882
(E)-N-hydroxy-3-[2-[4-[[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methylamino]piperidin-1-yl]phenyl]prop-2-enamide
CID 166920830
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
(E)-3-[2-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514028
(E)-N-hydroxy-3-[2-[4-[2-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]phenyl]prop-2-enamide
CID 145156888
(E)-3-[2-[4-[2-(4-fluorophenyl)sulfanylacetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514032
(E)-3-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514118
ethane;(E)-3-[2-[4-[[6-(2-fluoropropan-2-yl)-3-pyridinyl]sulfanyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 145156855
(E)-3-[2-[4-[2-(4-chlorophenyl)propanoyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513920

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine?
The IUPAC name of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine (CID 155210645) is 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine.
What is the SMILES notation for 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine?
The canonical SMILES for 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine is Cn1ccc(N(C2CCN(c3ccccc3/C=C/C(=O)NO)CC2)S(=O)O)n1.
What is the InChIKey of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine?
The InChIKey is HOJKTZSNLCQGOS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-21-11-10-17(19-21)23(28(26)27)15-8-12-22(13-9-15)16-5-3-2-4-14(16)6-7-18(24)20-25/h2-7,10-11,15,25H,8-9,12-13H2,1H3,(H,20,24)(H,26,27)/b7-6+.
What are the key properties of 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine?
1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine has a molecular weight of 405.48 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-4-[(1-methylpyrazol-3-yl)-sulfinoamino]piperidine is sourced from PubChem (CID 155210645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).