N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C17H21FN2O4S — CID 57307038

IUPACN-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)NO1
InChIInChI=1S/C17H21FN2O4S/c1-11(21)19-10-14-9-17(20-24-14)13-2-3-15(16(18)8-13)12-4-6-25(22,23)7-5-12/h2-3,8-9,12,14,20H,4-7,10H2,1H3,(H,19,21)
InChIKeyAADCLIQQZUHMKY-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.50
Rot. Bonds4

About N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 57307038) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID57307038
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC NameN-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1C=C(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)NO1
InChIInChI=1S/C17H21FN2O4S/c1-11(21)19-10-14-9-17(20-24-14)13-2-3-15(16(18)8-13)12-4-6-25(22,23)7-5-12/h2-3,8-9,12,14,20H,4-7,10H2,1H3,(H,19,21)
InChIKeyAADCLIQQZUHMKY-UHFFFAOYSA-N
XLogP1.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 57307038) is N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1C=C(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)NO1.
What is the InChIKey of N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is AADCLIQQZUHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c1-11(21)19-10-14-9-17(20-24-14)13-2-3-15(16(18)8-13)12-4-6-25(22,23)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-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 368.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 57307038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).