2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C25H34N2O2S — CID 132668019

IUPAC2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C25H34N2O2S/c1-5-12-26-25(29)21(4)27(13-11-22-9-7-6-8-10-22)24(28)18-30-17-23-15-19(2)14-20(3)16-23/h6-10,14-16,21H,5,11-13,17-18H2,1-4H3,(H,26,29)
InChIKeyKSEKAJPBITTWDC-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.52
Rot. Bonds11

About 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 132668019) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID132668019
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C25H34N2O2S/c1-5-12-26-25(29)21(4)27(13-11-22-9-7-6-8-10-22)24(28)18-30-17-23-15-19(2)14-20(3)16-23/h6-10,14-16,21H,5,11-13,17-18H2,1-4H3,(H,26,29)
InChIKeyKSEKAJPBITTWDC-UHFFFAOYSA-N
XLogP4.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132664204
N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132710628
(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100536006
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530079
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 100516935
(2R)-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100529840
N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132704484
2-[(2,6-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132677231
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132664288
N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132714304
2-[3-(4-methylphenyl)propanoyl-(2-phenylethyl)amino]-N-propylpropanamide
CID 132657123
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 132707599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 132668019) is 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is KSEKAJPBITTWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-12-26-25(29)21(4)27(13-11-22-9-7-6-8-10-22)24(28)18-30-17-23-15-19(2)14-20(3)16-23/h6-10,14-16,21H,5,11-13,17-18H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 426.63 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 132668019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).