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

C16H21N3OS2 — CID 119267011

IUPAC(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C16H21N3OS2/c1-10-4-6-12(7-5-10)14-11(2)22-16(18-14)19-15(20)13(17)8-9-21-3/h4-7,13H,8-9,17H2,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyKMVFOEJNOGAFFR-ZDUSSCGKSA-N
MW335.50 g/mol
LogP3.45
Rot. Bonds6

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

(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide (PubChem CID 119267011) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
PubChem CID119267011
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C16H21N3OS2/c1-10-4-6-12(7-5-10)14-11(2)22-16(18-14)19-15(20)13(17)8-9-21-3/h4-7,13H,8-9,17H2,1-3H3,(H,18,19,20)/t13-/m0/s1
InChIKeyKMVFOEJNOGAFFR-ZDUSSCGKSA-N
XLogP3.45
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 119267192
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 119266990
(2S)-2-amino-3-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119267022
2-amino-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 120984258
2-amino-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbutanamide
CID 119955925
N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanyl-2-(propanoylamino)butanamide
CID 60523426
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860
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-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
CID 54960202
(2R)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
CID 25495361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide (CID 119267011) is (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1.
What is the InChIKey of (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is KMVFOEJNOGAFFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-10-4-6-12(7-5-10)14-11(2)22-16(18-14)19-15(20)13(17)8-9-21-3/h4-7,13H,8-9,17H2,1-3H3,(H,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 335.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 119267011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).