(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide

C16H22N2O2S — CID 10402906

IUPAC(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide
SMILESCC(/C=C/C(=O)NO)=C\C(C)Sc1ccc(N(C)C)cc1
InChIInChI=1S/C16H22N2O2S/c1-12(5-10-16(19)17-20)11-13(2)21-15-8-6-14(7-9-15)18(3)4/h5-11,13,20H,1-4H3,(H,17,19)/b10-5+,12-11+
InChIKeyRTUXHWGTLOLXLW-WKWSCTOISA-N
MW306.43 g/mol
LogP3.24
Rot. Bonds6

About (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide

(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide (PubChem CID 10402906) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide
PubChem CID10402906
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide
SMILESCC(/C=C/C(=O)NO)=C\C(C)Sc1ccc(N(C)C)cc1
InChIInChI=1S/C16H22N2O2S/c1-12(5-10-16(19)17-20)11-13(2)21-15-8-6-14(7-9-15)18(3)4/h5-11,13,20H,1-4H3,(H,17,19)/b10-5+,12-11+
InChIKeyRTUXHWGTLOLXLW-WKWSCTOISA-N
XLogP3.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[4-(dimethylamino)phenyl]sulfanyl-4-methylhepta-2,4-dienoate
CID 73067185
7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethylhepta-2,4-dienamide
CID 85049354
(2E,4E)-7-[4-(dimethylamino)phenyl]-N,7-dihydroxy-4,6-dimethylhepta-2,4-dienamide
CID 141453072
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide
CID 118399980
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(3E,5E)-8-[4-(dimethylamino)phenyl]-N-hydroxy-5,7-dimethyl-8-oxoocta-3,5-dienamide
CID 102252345
(2E,4E)-5-[4-(dimethylamino)phenyl]-N-hydroxypenta-2,4-dienamide
CID 11593830
(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid
CID 57331970
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
(2E,4E,6R)-7-[4-(dimethylamino)cyclohexa-1,5-dien-1-yl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
CID 134460952
7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide
CID 153454210
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide?
The IUPAC name of (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide (CID 10402906) is (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide?
The canonical SMILES for (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide is CC(/C=C/C(=O)NO)=C\C(C)Sc1ccc(N(C)C)cc1.
What is the InChIKey of (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide?
The InChIKey is RTUXHWGTLOLXLW-WKWSCTOISA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12(5-10-16(19)17-20)11-13(2)21-15-8-6-14(7-9-15)18(3)4/h5-11,13,20H,1-4H3,(H,17,19)/b10-5+,12-11+.
What are the key properties of (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide?
(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide has a molecular weight of 306.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide is sourced from PubChem (CID 10402906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).