(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride

C12H19Cl4N3O2S — CID 119900821

IUPAC(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCCOc1ncc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C12H17Cl2N3O2S.2ClH/c1-20-5-2-10(15)11(18)16-3-4-19-12-9(14)6-8(13)7-17-12;;/h6-7,10H,2-5,15H2,1H3,(H,16,18);2*1H/t10-;;/m0../s1
InChIKeyHGQRHCZZTAQQPG-XRIOVQLTSA-N
MW411.18 g/mol
LogP2.81
Rot. Bonds8

About (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride

(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride (PubChem CID 119900821) has the molecular formula C12H19Cl4N3O2S and a molecular weight of 411.18 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride
PubChem CID119900821
Molecular FormulaC12H19Cl4N3O2S
Molecular Weight411.18 g/mol
Exact Mass409.00
IUPAC Name(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride
SMILESCSCC[C@H](N)C(=O)NCCOc1ncc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C12H17Cl2N3O2S.2ClH/c1-20-5-2-10(15)11(18)16-3-4-19-12-9(14)6-8(13)7-17-12;;/h6-7,10H,2-5,15H2,1H3,(H,16,18);2*1H/t10-;;/m0../s1
InChIKeyHGQRHCZZTAQQPG-XRIOVQLTSA-N
XLogP2.81
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.18
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900842
(2S)-2-amino-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119306639
(2R)-2-amino-4-methylsulfanyl-N-(2-propan-2-yloxyethyl)butanamide
CID 104909037
(2S)-2-amino-N-[3-(3-methoxyphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119331581
3-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900876
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328623
(2S)-2-amino-4-methylsulfanyl-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 119324093
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]pyridine-4-carboxamide
CID 75381423
(2S)-2-amino-N-[2-(2,3-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119296429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride (CID 119900821) is (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride is CSCC[C@H](N)C(=O)NCCOc1ncc(Cl)cc1Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
The InChIKey is HGQRHCZZTAQQPG-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H17Cl2N3O2S.2ClH/c1-20-5-2-10(15)11(18)16-3-4-19-12-9(14)6-8(13)7-17-12;;/h6-7,10H,2-5,15H2,1H3,(H,16,18);2*1H/t10-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride?
(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride has a molecular weight of 411.18 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride is sourced from PubChem (CID 119900821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).