4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde

C20H24N2O4S — CID 46341886

IUPAC4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCN(Cc2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C20H24N2O4S/c1-16-4-6-17(7-5-16)13-21-10-3-11-22(27(21,24)25)14-19-12-18(15-23)8-9-20(19)26-2/h4-9,12,15H,3,10-11,13-14H2,1-2H3
InChIKeyIUAXWIPOGKAXDJ-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.77
Rot. Bonds6

About 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde

4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde (PubChem CID 46341886) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde
PubChem CID46341886
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1CN1CCCN(Cc2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C20H24N2O4S/c1-16-4-6-17(7-5-16)13-21-10-3-11-22(27(21,24)25)14-19-12-18(15-23)8-9-20(19)26-2/h4-9,12,15H,3,10-11,13-14H2,1-2H3
InChIKeyIUAXWIPOGKAXDJ-UHFFFAOYSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
2-[(2-methoxy-5-methylphenyl)methyl]thiazinane 1,1-dioxide
CID 82134338
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
CID 62024268
2-[(4-chlorophenyl)methyl]-6-[(2,5-dimethylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 20921508
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 102889608
3-[(3-aminopiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62035741
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 708263
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62023908
3-[(2,4-dimethylpiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62330700
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde (CID 46341886) is 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde is COc1ccc(C=O)cc1CN1CCCN(Cc2ccc(C)cc2)S1(=O)=O.
What is the InChIKey of 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde?
The InChIKey is IUAXWIPOGKAXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-16-4-6-17(7-5-16)13-21-10-3-11-22(27(21,24)25)14-19-12-18(15-23)8-9-20(19)26-2/h4-9,12,15H,3,10-11,13-14H2,1-2H3.
What are the key properties of 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde?
4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde has a molecular weight of 388.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[6-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]methyl]benzaldehyde is sourced from PubChem (CID 46341886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).