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

C17H21FN2O3S — CID 57002978

IUPACN-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCS(=O)CC3)c(F)c2)NO1
InChIInChI=1S/C17H21FN2O3S/c1-11(21)19-10-14-9-17(20-23-14)13-2-3-15(16(18)8-13)12-4-6-24(22)7-5-12/h2-3,8-9,12,14,20H,4-7,10H2,1H3,(H,19,21)
InChIKeyBROOEYOKNIFQHV-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.83
Rot. Bonds4

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

N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57002978) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57002978
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC NameN-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCS(=O)CC3)c(F)c2)NO1
InChIInChI=1S/C17H21FN2O3S/c1-11(21)19-10-14-9-17(20-23-14)13-2-3-15(16(18)8-13)12-4-6-24(22)7-5-12/h2-3,8-9,12,14,20H,4-7,10H2,1H3,(H,19,21)
InChIKeyBROOEYOKNIFQHV-UHFFFAOYSA-N
XLogP1.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57002978) is N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2ccc(C3CCS(=O)CC3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is BROOEYOKNIFQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-11(21)19-10-14-9-17(20-23-14)13-2-3-15(16(18)8-13)12-4-6-24(22)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-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 352.43 g/mol, XLogP of 1.83, 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-(1-oxothian-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57002978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).