N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide

C23H26N2O5S — CID 46643233

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C23H26N2O5S/c1-15(21(26)24-14-16-9-10-19(29-2)20(13-16)30-3)31-12-6-11-25-22(27)17-7-4-5-8-18(17)23(25)28/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3,(H,24,26)
InChIKeyJIXAJVRZAKBYON-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.13
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide (PubChem CID 46643233) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
PubChem CID46643233
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C23H26N2O5S/c1-15(21(26)24-14-16-9-10-19(29-2)20(13-16)30-3)31-12-6-11-25-22(27)17-7-4-5-8-18(17)23(25)28/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3,(H,24,26)
InChIKeyJIXAJVRZAKBYON-UHFFFAOYSA-N
XLogP3.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017557
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide
CID 10816319
2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132656144
N-[(3,4-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51192224
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677457
1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea
CID 10673807
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 34624107
2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55915151
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide (CID 46643233) is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide is COc1ccc(CNC(=O)C(C)SCCCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide?
The InChIKey is JIXAJVRZAKBYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-15(21(26)24-14-16-9-10-19(29-2)20(13-16)30-3)31-12-6-11-25-22(27)17-7-4-5-8-18(17)23(25)28/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3,(H,24,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide has a molecular weight of 442.54 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide is sourced from PubChem (CID 46643233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).