N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C22H18FN3O5S — CID 42902759

IUPACN-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(C(C)Oc4ccccc4F)o3)cc(=O)oc2c1
InChIInChI=1S/C22H18FN3O5S/c1-12(29-18-6-4-3-5-17(18)23)21-25-26-22(31-21)32-11-14-9-20(28)30-19-10-15(24-13(2)27)7-8-16(14)19/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyIOUNBYJOTZGAGP-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.71
Rot. Bonds7

About N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 42902759) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
PubChem CID42902759
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC NameN-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(C(C)Oc4ccccc4F)o3)cc(=O)oc2c1
InChIInChI=1S/C22H18FN3O5S/c1-12(29-18-6-4-3-5-17(18)23)21-25-26-22(31-21)32-11-14-9-20(28)30-19-10-15(24-13(2)27)7-8-16(14)19/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyIOUNBYJOTZGAGP-UHFFFAOYSA-N
XLogP4.71
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7421528
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7421479
N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide
CID 46813124
N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16532498
N-[4-(cyanomethyl)phenyl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7630688
2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 17392616
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 41023380
N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41153174
ethyl N-[4-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 43037056
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41190020
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025
N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16580552

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 42902759) is N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3nnc(C(C)Oc4ccccc4F)o3)cc(=O)oc2c1.
What is the InChIKey of N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is IOUNBYJOTZGAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c1-12(29-18-6-4-3-5-17(18)23)21-25-26-22(31-21)32-11-14-9-20(28)30-19-10-15(24-13(2)27)7-8-16(14)19/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 455.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 42902759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).