N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal

C23H30N2O4S — CID 144951914

IUPACN-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESCCCc1ccc(-c2ccc(C3=NOC(CC(C=O)S(C)=O)C3)cc2)cc1.CNO
InChIInChI=1S/C22H25NO3S.CH5NO/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-14-20(26-23-22)13-21(15-24)27(2)25;1-2-3/h5-12,15,20-21H,3-4,13-14H2,1-2H3;2-3H,1H3
InChIKeyCMTKNYIQBRGBMV-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.73
Rot. Bonds8

About N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal

N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal (PubChem CID 144951914) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal.

Molecular Properties

Compound NameN-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal
PubChem CID144951914
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal
SMILESCCCc1ccc(-c2ccc(C3=NOC(CC(C=O)S(C)=O)C3)cc2)cc1.CNO
InChIInChI=1S/C22H25NO3S.CH5NO/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-14-20(26-23-22)13-21(15-24)27(2)25;1-2-3/h5-12,15,20-21H,3-4,13-14H2,1-2H3;2-3H,1H3
InChIKeyCMTKNYIQBRGBMV-UHFFFAOYSA-N
XLogP3.73
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole
CID 102568558
3-(4-methoxyphenyl)-N-[1-(4-propylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491473
5-pentyl-3-[4-(5-pentyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-4,5-dihydro-1,2-oxazole
CID 86091004
N-methyl-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42789312
2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
CID 144951918
(5R)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole
CID 71562212
2-[3-(4-propan-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 82295766
N-hydroxy-2-methylsulfonyl-3-[3-[4-(1,2-thiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 123706740
3-(4-bromophenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 23542518
ethyl 3-[3-[4-(1-fluoroprop-1-enyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
CID 123977222
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
3-ethyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790343

Frequently Asked Questions

What is the IUPAC name of N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal?
The IUPAC name of N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal (CID 144951914) is N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal.
What is the SMILES notation for N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal?
The canonical SMILES for N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal is CCCc1ccc(-c2ccc(C3=NOC(CC(C=O)S(C)=O)C3)cc2)cc1.CNO.
What is the InChIKey of N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal?
The InChIKey is CMTKNYIQBRGBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S.CH5NO/c1-3-4-16-5-7-17(8-6-16)18-9-11-19(12-10-18)22-14-20(26-23-22)13-21(15-24)27(2)25;1-2-3/h5-12,15,20-21H,3-4,13-14H2,1-2H3;2-3H,1H3.
What are the key properties of N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal?
N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal has a molecular weight of 430.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylhydroxylamine;2-methylsulfinyl-3-[3-[4-(4-propylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanal is sourced from PubChem (CID 144951914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).