2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide

C20H24N2O2S — CID 132653824

IUPAC2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-16(20(24)21-2)22(13-17-9-5-3-6-10-17)19(23)15-25-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,21,24)
InChIKeyWBBQPXLVYMVKJG-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.08
Rot. Bonds8

About 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide

2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide (PubChem CID 132653824) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
PubChem CID132653824
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-16(20(24)21-2)22(13-17-9-5-3-6-10-17)19(23)15-25-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,21,24)
InChIKeyWBBQPXLVYMVKJG-UHFFFAOYSA-N
XLogP3.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide
CID 100561434
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132763140
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132667719
(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100638974
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100683880
2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132658791
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100634872
2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657985
2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612721
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132674720
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132662463
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100647089

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide (CID 132653824) is 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide?
The InChIKey is WBBQPXLVYMVKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-16(20(24)21-2)22(13-17-9-5-3-6-10-17)19(23)15-25-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,21,24).
What are the key properties of 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide?
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide has a molecular weight of 356.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-methylpropanamide is sourced from PubChem (CID 132653824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).