(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide

C13H14F3N3O2S — CID 119303399

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C13H14F3N3O2S/c1-22-5-4-8(17)11(20)18-7-2-3-10-9(6-7)19-12(21-10)13(14,15)16/h2-3,6,8H,4-5,17H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyGKCBNCAKZADFDA-QMMMGPOBSA-N
MW333.34 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide

(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide (PubChem CID 119303399) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide
PubChem CID119303399
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C13H14F3N3O2S/c1-22-5-4-8(17)11(20)18-7-2-3-10-9(6-7)19-12(21-10)13(14,15)16/h2-3,6,8H,4-5,17H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyGKCBNCAKZADFDA-QMMMGPOBSA-N
XLogP2.87
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 104908933
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
(2S)-2-amino-4-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 61149114
1-(5-hydroxypentan-2-yl)-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 75494987
(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
(2S)-2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfanylbutanamide
CID 61179063
(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
CID 119281841
7-amino-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]heptanamide
CID 119748980
1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 97317824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide (CID 119303399) is (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide is CSCC[C@H](N)C(=O)Nc1ccc2oc(C(F)(F)F)nc2c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide?
The InChIKey is GKCBNCAKZADFDA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-22-5-4-8(17)11(20)18-7-2-3-10-9(6-7)19-12(21-10)13(14,15)16/h2-3,6,8H,4-5,17H2,1H3,(H,18,20)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide has a molecular weight of 333.34 g/mol, XLogP of 2.87, 5 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-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]butanamide is sourced from PubChem (CID 119303399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).