N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide

C16H25F3N2O4S — CID 89078371

IUPACN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide
SMILESC=S(=O)(CCCC(F)(F)F)C(C)(C)C(=O)Nc1cc(C(C)(C)CO)on1
InChIInChI=1S/C16H25F3N2O4S/c1-14(2,10-22)11-9-12(21-25-11)20-13(23)15(3,4)26(5,24)8-6-7-16(17,18)19/h9,22H,5-8,10H2,1-4H3,(H,20,21,23)
InChIKeyOWYNIWPZWBSDAS-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.72
Rot. Bonds8

About N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide

N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide (PubChem CID 89078371) has the molecular formula C16H25F3N2O4S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide.

Molecular Properties

Compound NameN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide
PubChem CID89078371
Molecular FormulaC16H25F3N2O4S
Molecular Weight398.45 g/mol
Exact Mass398.15
IUPAC NameN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide
SMILESC=S(=O)(CCCC(F)(F)F)C(C)(C)C(=O)Nc1cc(C(C)(C)CO)on1
InChIInChI=1S/C16H25F3N2O4S/c1-14(2,10-22)11-9-12(21-25-11)20-13(23)15(3,4)26(5,24)8-6-7-16(17,18)19/h9,22H,5-8,10H2,1-4H3,(H,20,21,23)
InChIKeyOWYNIWPZWBSDAS-UHFFFAOYSA-N
XLogP2.72
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide?
The IUPAC name of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide (CID 89078371) is N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide.
What is the SMILES notation for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide?
The canonical SMILES for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide is C=S(=O)(CCCC(F)(F)F)C(C)(C)C(=O)Nc1cc(C(C)(C)CO)on1.
What is the InChIKey of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide?
The InChIKey is OWYNIWPZWBSDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O4S/c1-14(2,10-22)11-9-12(21-25-11)20-13(23)15(3,4)26(5,24)8-6-7-16(17,18)19/h9,22H,5-8,10H2,1-4H3,(H,20,21,23).
What are the key properties of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide?
N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide has a molecular weight of 398.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]propanamide is sourced from PubChem (CID 89078371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).