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

C15H21F3N2O4S — CID 89078470

IUPACN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cc(C(C)(C)CO)on1)S(=C)(=O)CCCC(F)(F)F
InChIInChI=1S/C15H21F3N2O4S/c1-10(25(4,23)7-5-6-15(16,17)18)13(22)19-12-8-11(24-20-12)14(2,3)9-21/h8,21H,1,4-7,9H2,2-3H3,(H,19,20,22)
InChIKeyAHBMJIWAQXQUEW-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.46
Rot. Bonds8

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

N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide (PubChem CID 89078470) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide
PubChem CID89078470
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC NameN-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cc(C(C)(C)CO)on1)S(=C)(=O)CCCC(F)(F)F
InChIInChI=1S/C15H21F3N2O4S/c1-10(25(4,23)7-5-6-15(16,17)18)13(22)19-12-8-11(24-20-12)14(2,3)9-21/h8,21H,1,4-7,9H2,2-3H3,(H,19,20,22)
InChIKeyAHBMJIWAQXQUEW-UHFFFAOYSA-N
XLogP2.46
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide?
The IUPAC name of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide (CID 89078470) is N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide.
What is the SMILES notation for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide?
The canonical SMILES for N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide is C=C(C(=O)Nc1cc(C(C)(C)CO)on1)S(=C)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide?
The InChIKey is AHBMJIWAQXQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O4S/c1-10(25(4,23)7-5-6-15(16,17)18)13(22)19-12-8-11(24-20-12)14(2,3)9-21/h8,21H,1,4-7,9H2,2-3H3,(H,19,20,22).
What are the key properties of N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide?
N-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-2-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide has a molecular weight of 382.40 g/mol, XLogP of 2.46, 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-[methylidene-oxo-(4,4,4-trifluorobutyl)-λ6-sulfanyl]prop-2-enamide is sourced from PubChem (CID 89078470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).