N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine

C38H43F3N4O3S — CID 145011408

IUPACN-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine
SMILESCN(C)Cc1ccc(Sc2ccccc2)cc1.C[C@H]1COc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CN)C1
InChIInChI=1S/C23H26F3N3O3.C15H17NS/c1-14-12-29(15(2)11-27)22(31)18-4-3-5-19(21(18)32-13-14)28-20(30)10-16-6-8-17(9-7-16)23(24,25)26;1-16(2)12-13-8-10-15(11-9-13)17-14-6-4-3-5-7-14/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,30);3-11H,12H2,1-2H3/t14-,15+;/m1./s1
InChIKeyIBDFBMCHCAQFKV-LIOBNPLQSA-N
MW692.85 g/mol
LogP7.60
Rot. Bonds9

About N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine

N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine (PubChem CID 145011408) has the molecular formula C38H43F3N4O3S and a molecular weight of 692.85 g/mol. Its IUPAC name is N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine.

Molecular Properties

Compound NameN-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine
PubChem CID145011408
Molecular FormulaC38H43F3N4O3S
Molecular Weight692.85 g/mol
Exact Mass692.30
IUPAC NameN-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine
SMILESCN(C)Cc1ccc(Sc2ccccc2)cc1.C[C@H]1COc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CN)C1
InChIInChI=1S/C23H26F3N3O3.C15H17NS/c1-14-12-29(15(2)11-27)22(31)18-4-3-5-19(21(18)32-13-14)28-20(30)10-16-6-8-17(9-7-16)23(24,25)26;1-16(2)12-13-8-10-15(11-9-13)17-14-6-4-3-5-7-14/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,30);3-11H,12H2,1-2H3/t14-,15+;/m1./s1
InChIKeyIBDFBMCHCAQFKV-LIOBNPLQSA-N
XLogP7.60
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine 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

4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 145011521
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885331
N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide
CID 145011406
2-hydroxy-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylsulfanylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885235
N-[(2S,3R)-2-[[(4-anilinophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885147
1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 145011479
4-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-N-methylaniline;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 145011532
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-[(3,4,5-trifluorophenyl)methyl]phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885291
N-[(2S,3R)-2-[[[4-(N-butylanilino)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885218
N-[(2S,3R)-2-[[[4-(3,5-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885265
N-[(2S,3R)-2-[[[4-(2,4-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885140
2-[2,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118885371

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine?
The IUPAC name of N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine (CID 145011408) is N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine.
What is the SMILES notation for N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine?
The canonical SMILES for N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine is CN(C)Cc1ccc(Sc2ccccc2)cc1.C[C@H]1COc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CN)C1.
What is the InChIKey of N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine?
The InChIKey is IBDFBMCHCAQFKV-LIOBNPLQSA-N. The full InChI is InChI=1S/C23H26F3N3O3.C15H17NS/c1-14-12-29(15(2)11-27)22(31)18-4-3-5-19(21(18)32-13-14)28-20(30)10-16-6-8-17(9-7-16)23(24,25)26;1-16(2)12-13-8-10-15(11-9-13)17-14-6-4-3-5-7-14/h3-9,14-15H,10-13,27H2,1-2H3,(H,28,30);3-11H,12H2,1-2H3/t14-,15+;/m1./s1.
What are the key properties of N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine?
N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine has a molecular weight of 692.85 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine is sourced from PubChem (CID 145011408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).