2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

C23H29FN2O2S — CID 133220865

IUPAC2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H29FN2O2S/c1-17(22(28)25-23(2,3)4)26(14-19-12-8-9-13-20(19)24)21(27)16-29-15-18-10-6-5-7-11-18/h5-13,17H,14-16H2,1-4H3,(H,25,28)
InChIKeyJWLLTSNFTBBCMP-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.39
Rot. Bonds8

About 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 133220865) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID133220865
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H29FN2O2S/c1-17(22(28)25-23(2,3)4)26(14-19-12-8-9-13-20(19)24)21(27)16-29-15-18-10-6-5-7-11-18/h5-13,17H,14-16H2,1-4H3,(H,25,28)
InChIKeyJWLLTSNFTBBCMP-UHFFFAOYSA-N
XLogP4.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide 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-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 132708392
N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132711567
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133255588
N-ethyl-2-[(2-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132763685
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133146046
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100621752
(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511153
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132616961
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 133145749
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132721748

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 133220865) is 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is JWLLTSNFTBBCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c1-17(22(28)25-23(2,3)4)26(14-19-12-8-9-13-20(19)24)21(27)16-29-15-18-10-6-5-7-11-18/h5-13,17H,14-16H2,1-4H3,(H,25,28).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 416.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133220865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).