2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide

C23H30N2O3S — CID 132664634

IUPAC2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H30N2O3S/c1-4-24-23(27)18(2)25(16-19-10-12-21(28-3)13-11-19)22(26)14-15-29-17-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3,(H,24,27)
InChIKeyQMKYUJNMIBTNFA-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.87
Rot. Bonds11

About 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide

2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132664634) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132664634
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C23H30N2O3S/c1-4-24-23(27)18(2)25(16-19-10-12-21(28-3)13-11-19)22(26)14-15-29-17-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3,(H,24,27)
InChIKeyQMKYUJNMIBTNFA-UHFFFAOYSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide 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

2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132661311
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613410
(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521488
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100577435
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132616673
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132714748
2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-pentylpropanamide
CID 133213644
2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657985
2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132664236
2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100529470

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide (CID 132664634) is 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is QMKYUJNMIBTNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-24-23(27)18(2)25(16-19-10-12-21(28-3)13-11-19)22(26)14-15-29-17-20-8-6-5-7-9-20/h5-13,18H,4,14-17H2,1-3H3,(H,24,27).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 414.57 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132664634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).