(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride

C15H20ClN3OS2 — CID 119270939

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(-c2csc(C)n2)c1.Cl
InChIInChI=1S/C15H19N3OS2.ClH/c1-10-17-14(9-21-10)11-4-3-5-12(8-11)18-15(19)13(16)6-7-20-2;/h3-5,8-9,13H,6-7,16H2,1-2H3,(H,18,19);1H/t13-;/m0./s1
InChIKeyGEBPMTSZXMYBBQ-ZOWNYOTGSA-N
MW357.93 g/mol
LogP3.56
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride (PubChem CID 119270939) has the molecular formula C15H20ClN3OS2 and a molecular weight of 357.93 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
PubChem CID119270939
Molecular FormulaC15H20ClN3OS2
Molecular Weight357.93 g/mol
Exact Mass357.07
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(-c2csc(C)n2)c1.Cl
InChIInChI=1S/C15H19N3OS2.ClH/c1-10-17-14(9-21-10)11-4-3-5-12(8-11)18-15(19)13(16)6-7-20-2;/h3-5,8-9,13H,6-7,16H2,1-2H3,(H,18,19);1H/t13-;/m0./s1
InChIKeyGEBPMTSZXMYBBQ-ZOWNYOTGSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3,3-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 76887854
(2S)-2-amino-N-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337943
2-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 43699209
3-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 54924319
2-amino-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 43218994
(2R)-2-amino-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 103794256
(2R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-phenylbutanamide
CID 7366238
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
2-amino-N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269970
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride (CID 119270939) is (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(-c2csc(C)n2)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride?
The InChIKey is GEBPMTSZXMYBBQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19N3OS2.ClH/c1-10-17-14(9-21-10)11-4-3-5-12(8-11)18-15(19)13(16)6-7-20-2;/h3-5,8-9,13H,6-7,16H2,1-2H3,(H,18,19);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride has a molecular weight of 357.93 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119270939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).