3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide

C20H24N2O2S — CID 42150550

IUPAC3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
SMILESCc1ccc(C)c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-15-8-9-16(2)18(12-15)25-14-20(24)22(11-10-19(21)23)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H2,21,23)
InChIKeyVODDOBXDEDCESS-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.30
Rot. Bonds8

About 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide

3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide (PubChem CID 42150550) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
PubChem CID42150550
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide
SMILESCc1ccc(C)c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-15-8-9-16(2)18(12-15)25-14-20(24)22(11-10-19(21)23)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H2,21,23)
InChIKeyVODDOBXDEDCESS-UHFFFAOYSA-N
XLogP3.30
TPSA63.40 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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
CID 61007935
2-(2,5-dimethylphenyl)sulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 60653053
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]acetic acid
CID 61021775
3-[benzyl-(2-quinolin-2-ylsulfanylacetyl)amino]propanamide
CID 41165036
3-[benzyl-[2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]propanamide
CID 55867289
2-(2-amino-5-methylphenyl)sulfanyl-N-benzyl-N-methylacetamide
CID 79128287
3-[benzyl-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanamide
CID 51287610
N-benzyl-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78854674
3-[benzyl-[2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]propanamide
CID 24571885
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655642
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 112786279

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide?
The IUPAC name of 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide (CID 42150550) is 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide.
What is the SMILES notation for 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide?
The canonical SMILES for 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide is Cc1ccc(C)c(SCC(=O)N(CCC(N)=O)Cc2ccccc2)c1.
What is the InChIKey of 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide?
The InChIKey is VODDOBXDEDCESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-15-8-9-16(2)18(12-15)25-14-20(24)22(11-10-19(21)23)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H2,21,23).
What are the key properties of 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide?
3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide has a molecular weight of 356.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]propanamide is sourced from PubChem (CID 42150550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).