(2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide

C13H19F3N4O3S — CID 119064357

IUPAC(2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N(C)CCc1noc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O3S/c1-8(21)17-9(5-7-24-3)11(22)20(2)6-4-10-18-12(23-19-10)13(14,15)16/h9H,4-7H2,1-3H3,(H,17,21)/t9-/m0/s1
InChIKeyXHHSDZXXGWYSFV-VIFPVBQESA-N
MW368.38 g/mol
LogP1.35
Rot. Bonds8

About (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide

(2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide (PubChem CID 119064357) has the molecular formula C13H19F3N4O3S and a molecular weight of 368.38 g/mol. Its IUPAC name is (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide
PubChem CID119064357
Molecular FormulaC13H19F3N4O3S
Molecular Weight368.38 g/mol
Exact Mass368.11
IUPAC Name(2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)N(C)CCc1noc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O3S/c1-8(21)17-9(5-7-24-3)11(22)20(2)6-4-10-18-12(23-19-10)13(14,15)16/h9H,4-7H2,1-3H3,(H,17,21)/t9-/m0/s1
InChIKeyXHHSDZXXGWYSFV-VIFPVBQESA-N
XLogP1.35
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide?
The IUPAC name of (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide (CID 119064357) is (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide?
The canonical SMILES for (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide is CSCC[C@H](NC(C)=O)C(=O)N(C)CCc1noc(C(F)(F)F)n1.
What is the InChIKey of (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide?
The InChIKey is XHHSDZXXGWYSFV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F3N4O3S/c1-8(21)17-9(5-7-24-3)11(22)20(2)6-4-10-18-12(23-19-10)13(14,15)16/h9H,4-7H2,1-3H3,(H,17,21)/t9-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide?
(2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide has a molecular weight of 368.38 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-methyl-4-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]butanamide is sourced from PubChem (CID 119064357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).