2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide

C22H33F3N2O4S — CID 91453324

IUPAC2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCC(C)(SCCCC(F)(F)F)C(=O)Nc1cc(C2(COC3CCCCO3)CCCC2)no1
InChIInChI=1S/C22H33F3N2O4S/c1-20(2,32-13-7-11-22(23,24)25)19(28)26-17-14-16(27-31-17)21(9-4-5-10-21)15-30-18-8-3-6-12-29-18/h14,18H,3-13,15H2,1-2H3,(H,26,28)
InChIKeyBNHUFSISDSKONT-UHFFFAOYSA-N
MW478.58 g/mol
LogP5.82
Rot. Bonds10

About 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide

2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide (PubChem CID 91453324) has the molecular formula C22H33F3N2O4S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
PubChem CID91453324
Molecular FormulaC22H33F3N2O4S
Molecular Weight478.58 g/mol
Exact Mass478.21
IUPAC Name2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide
SMILESCC(C)(SCCCC(F)(F)F)C(=O)Nc1cc(C2(COC3CCCCO3)CCCC2)no1
InChIInChI=1S/C22H33F3N2O4S/c1-20(2,32-13-7-11-22(23,24)25)19(28)26-17-14-16(27-31-17)21(9-4-5-10-21)15-30-18-8-3-6-12-29-18/h14,18H,3-13,15H2,1-2H3,(H,26,28)
InChIKeyBNHUFSISDSKONT-UHFFFAOYSA-N
XLogP5.82
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The IUPAC name of 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide (CID 91453324) is 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide.
What is the SMILES notation for 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The canonical SMILES for 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide is CC(C)(SCCCC(F)(F)F)C(=O)Nc1cc(C2(COC3CCCCO3)CCCC2)no1.
What is the InChIKey of 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
The InChIKey is BNHUFSISDSKONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O4S/c1-20(2,32-13-7-11-22(23,24)25)19(28)26-17-14-16(27-31-17)21(9-4-5-10-21)15-30-18-8-3-6-12-29-18/h14,18H,3-13,15H2,1-2H3,(H,26,28).
What are the key properties of 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide?
2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide has a molecular weight of 478.58 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[1-(oxan-2-yloxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-(4,4,4-trifluorobutylsulfanyl)propanamide is sourced from PubChem (CID 91453324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).