(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride

C16H22ClN3OS — CID 119267022

IUPAC(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride
SMILESCc1ccc(-c2nc(NC(=O)[C@@H](N)C(C)C)sc2C)cc1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-9(2)13(17)15(20)19-16-18-14(11(4)21-16)12-7-5-10(3)6-8-12;/h5-9,13H,17H2,1-4H3,(H,18,19,20);1H/t13-;/m0./s1
InChIKeySOPCUDFDZKSZLE-ZOWNYOTGSA-N
MW339.89 g/mol
LogP3.77
Rot. Bonds4

About (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride

(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride (PubChem CID 119267022) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride
PubChem CID119267022
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride
SMILESCc1ccc(-c2nc(NC(=O)[C@@H](N)C(C)C)sc2C)cc1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-9(2)13(17)15(20)19-16-18-14(11(4)21-16)12-7-5-10(3)6-8-12;/h5-9,13H,17H2,1-4H3,(H,18,19,20);1H/t13-;/m0./s1
InChIKeySOPCUDFDZKSZLE-ZOWNYOTGSA-N
XLogP3.77
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(methylamino)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide;hydrochloride
CID 119681505
2-amino-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide
CID 74077409
(2R)-2-amino-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 119264683
(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267011
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 4615365
2-amino-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 120984258
(2R)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 25495361
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119681461
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 119266990
4-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 843290
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride (CID 119267022) is (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride is Cc1ccc(-c2nc(NC(=O)[C@@H](N)C(C)C)sc2C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride?
The InChIKey is SOPCUDFDZKSZLE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H21N3OS.ClH/c1-9(2)13(17)15(20)19-16-18-14(11(4)21-16)12-7-5-10(3)6-8-12;/h5-9,13H,17H2,1-4H3,(H,18,19,20);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride?
(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride is sourced from PubChem (CID 119267022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).