N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide

C10H13F3N2O2S — CID 71917028

IUPACN-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESCc1nc(SCCCNC(=O)C(F)(F)F)oc1C
InChIInChI=1S/C10H13F3N2O2S/c1-6-7(2)17-9(15-6)18-5-3-4-14-8(16)10(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyHRMPSCUMXIWACV-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.45
Rot. Bonds5

About N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide

N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 71917028) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
PubChem CID71917028
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC NameN-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
SMILESCc1nc(SCCCNC(=O)C(F)(F)F)oc1C
InChIInChI=1S/C10H13F3N2O2S/c1-6-7(2)17-9(15-6)18-5-3-4-14-8(16)10(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyHRMPSCUMXIWACV-UHFFFAOYSA-N
XLogP2.45
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide (CID 71917028) is N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide is Cc1nc(SCCCNC(=O)C(F)(F)F)oc1C.
What is the InChIKey of N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is HRMPSCUMXIWACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6-7(2)17-9(15-6)18-5-3-4-14-8(16)10(11,12)13/h3-5H2,1-2H3,(H,14,16).
What are the key properties of N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 282.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71917028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).