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

C22H28N2O3S — CID 132661311

IUPAC2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-17(22(26)23-2)24(15-18-9-11-20(27-3)12-10-18)21(25)13-14-28-16-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,23,26)
InChIKeyPULKAEDVNRPZJM-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.48
Rot. Bonds10

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

2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132661311) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132661311
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-17(22(26)23-2)24(15-18-9-11-20(27-3)12-10-18)21(25)13-14-28-16-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,23,26)
InChIKeyPULKAEDVNRPZJM-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132664634
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132613410
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132671839
N-benzyl-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132657894
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132662479
(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521488
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 132653824
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132714748
(2R)-2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 100663164
2-[benzyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132661305
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (CID 132661311) is 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is PULKAEDVNRPZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17(22(26)23-2)24(15-18-9-11-20(27-3)12-10-18)21(25)13-14-28-16-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,23,26).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 400.54 g/mol, XLogP of 3.48, 10 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-methylpropanamide is sourced from PubChem (CID 132661311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).