(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide

C23H26N2O2S — CID 52504436

IUPAC(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide
SMILESCOc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc3ccccc3c2)ccc1SC
InChIInChI=1S/C23H26N2O2S/c1-16(25(2)15-17-9-12-22(28-4)21(13-17)27-3)23(26)24-20-11-10-18-7-5-6-8-19(18)14-20/h5-14,16H,15H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyGIRAFVPCLVJNPI-INIZCTEOSA-N
MW394.54 g/mol
LogP5.03
Rot. Bonds7

About (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide

(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide (PubChem CID 52504436) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide
PubChem CID52504436
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide
SMILESCOc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc3ccccc3c2)ccc1SC
InChIInChI=1S/C23H26N2O2S/c1-16(25(2)15-17-9-12-22(28-4)21(13-17)27-3)23(26)24-20-11-10-18-7-5-6-8-19(18)14-20/h5-14,16H,15H2,1-4H3,(H,24,26)/t16-/m0/s1
InChIKeyGIRAFVPCLVJNPI-INIZCTEOSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-N-naphthalen-2-ylpropanamide
CID 55628174
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 55524825
(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9054255
(2R)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(3-methylphenyl)propanamide
CID 25482866
(2R)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)propanamide
CID 8760980
2-[3-hydroxybutyl(methyl)amino]-N-naphthalen-2-ylpropanamide
CID 111496932
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42911485
(2R)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 95278906
4-[[(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanoyl]amino]benzamide
CID 9054222
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3,4-dimethoxyphenyl)propanamide
CID 26374826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide (CID 52504436) is (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide is COc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc3ccccc3c2)ccc1SC.
What is the InChIKey of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide?
The InChIKey is GIRAFVPCLVJNPI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-16(25(2)15-17-9-12-22(28-4)21(13-17)27-3)23(26)24-20-11-10-18-7-5-6-8-19(18)14-20/h5-14,16H,15H2,1-4H3,(H,24,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide?
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide has a molecular weight of 394.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methyl-methylamino]-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 52504436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).