N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C17H21FN2O2S — CID 56979352

IUPACN-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCSCC3)c(F)c2)NO1
InChIInChI=1S/C17H21FN2O2S/c1-11(21)19-10-14-9-17(20-22-14)13-2-3-15(16(18)8-13)12-4-6-23-7-5-12/h2-3,8-9,12,14,20H,4-7,10H2,1H3,(H,19,21)
InChIKeyILLVSWWAGDVVMR-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.82
Rot. Bonds4

About N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 56979352) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID56979352
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC NameN-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCSCC3)c(F)c2)NO1
InChIInChI=1S/C17H21FN2O2S/c1-11(21)19-10-14-9-17(20-22-14)13-2-3-15(16(18)8-13)12-4-6-23-7-5-12/h2-3,8-9,12,14,20H,4-7,10H2,1H3,(H,19,21)
InChIKeyILLVSWWAGDVVMR-UHFFFAOYSA-N
XLogP2.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57002978
N-[[3-[3,5-difluoro-4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57028580
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)piperidin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57077665
N-[[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57087823
N-[[3-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57091107
N-[[3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57119596
N-[[3-[3-fluoro-4-(1-formylazetidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57125117
N-[[3-[3,5-difluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57158127
N-[[3-[3,5-difluoro-4-(oxan-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57161639
N-[[3-[3-fluoro-4-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57181819
N-[[3-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57230338
N-[[3-[3-fluoro-4-(1-formylpyrrolidin-3-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 57236641

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 56979352) is N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2ccc(C3CCSCC3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is ILLVSWWAGDVVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-11(21)19-10-14-9-17(20-22-14)13-2-3-15(16(18)8-13)12-4-6-23-7-5-12/h2-3,8-9,12,14,20H,4-7,10H2,1H3,(H,19,21).
What are the key properties of N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 336.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-(thian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 56979352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).