N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide

C25H34N2O2S — CID 132710628

IUPACN-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-4-5-16-26-25(29)21(3)27(17-15-22-9-7-6-8-10-22)24(28)19-30-18-23-13-11-20(2)12-14-23/h6-14,21H,4-5,15-19H2,1-3H3,(H,26,29)
InChIKeyDATQGESUJMKHFJ-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.60
Rot. Bonds12

About N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide

N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132710628) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132710628
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC NameN-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-4-5-16-26-25(29)21(3)27(17-15-22-9-7-6-8-10-22)24(28)19-30-18-23-13-11-20(2)12-14-23/h6-14,21H,4-5,15-19H2,1-3H3,(H,26,29)
InChIKeyDATQGESUJMKHFJ-UHFFFAOYSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide 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-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132664288
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132668019
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530079
2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657985
2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132664204
N-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132715266
(2R)-2-[[2-(4-methylphenyl)sulfanylacetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100529840
(2R)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100536006
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
(2S)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100638974

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide (CID 132710628) is N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is DATQGESUJMKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-4-5-16-26-25(29)21(3)27(17-15-22-9-7-6-8-10-22)24(28)19-30-18-23-13-11-20(2)12-14-23/h6-14,21H,4-5,15-19H2,1-3H3,(H,26,29).
What are the key properties of N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide?
N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 426.63 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132710628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).