2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

C17H19F3N2O2S — CID 55664933

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCc1nc(SC(C(=O)Nc2ccccc2C(F)(F)F)C(C)C)oc1C
InChIInChI=1S/C17H19F3N2O2S/c1-9(2)14(25-16-21-10(3)11(4)24-16)15(23)22-13-8-6-5-7-12(13)17(18,19)20/h5-9,14H,1-4H3,(H,22,23)
InChIKeyKSEGJOLTNICDID-UHFFFAOYSA-N
MW372.41 g/mol
LogP5.07
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 55664933) has the molecular formula C17H19F3N2O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID55664933
Molecular FormulaC17H19F3N2O2S
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCc1nc(SC(C(=O)Nc2ccccc2C(F)(F)F)C(C)C)oc1C
InChIInChI=1S/C17H19F3N2O2S/c1-9(2)14(25-16-21-10(3)11(4)24-16)15(23)22-13-8-6-5-7-12(13)17(18,19)20/h5-9,14H,1-4H3,(H,22,23)
InChIKeyKSEGJOLTNICDID-UHFFFAOYSA-N
XLogP5.07
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 55664933) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is Cc1nc(SC(C(=O)Nc2ccccc2C(F)(F)F)C(C)C)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is KSEGJOLTNICDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2S/c1-9(2)14(25-16-21-10(3)11(4)24-16)15(23)22-13-8-6-5-7-12(13)17(18,19)20/h5-9,14H,1-4H3,(H,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 372.41 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 55664933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).