N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide

C20H14FN5O5S — CID 39043081

IUPACN-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nc(NC(=O)COc2ccccc2[N+](=O)[O-])sc1-c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H14FN5O5S/c1-11-17(19-24-18(25-31-19)12-6-8-13(21)9-7-12)32-20(22-11)23-16(27)10-30-15-5-3-2-4-14(15)26(28)29/h2-9H,10H2,1H3,(H,22,23,27)
InChIKeyUIOVZLGUOBZBGJ-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.23
Rot. Bonds7

About N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide

N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 39043081) has the molecular formula C20H14FN5O5S and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID39043081
Molecular FormulaC20H14FN5O5S
Molecular Weight455.43 g/mol
Exact Mass455.07
IUPAC NameN-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nc(NC(=O)COc2ccccc2[N+](=O)[O-])sc1-c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H14FN5O5S/c1-11-17(19-24-18(25-31-19)12-6-8-13(21)9-7-12)32-20(22-11)23-16(27)10-30-15-5-3-2-4-14(15)26(28)29/h2-9H,10H2,1H3,(H,22,23,27)
InChIKeyUIOVZLGUOBZBGJ-UHFFFAOYSA-N
XLogP4.23
TPSA133.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 25366906
4-fluoro-N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 39042536
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 30331766
N-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 51065186
ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 23969085
2-(2-chlorophenoxy)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 39043657
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39042983
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 46265245
N-[4,5-bis(furan-2-yl)-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7916665
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
N-(4-fluorophenyl)-2-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 50746047

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide (CID 39043081) is N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide is Cc1nc(NC(=O)COc2ccccc2[N+](=O)[O-])sc1-c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is UIOVZLGUOBZBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O5S/c1-11-17(19-24-18(25-31-19)12-6-8-13(21)9-7-12)32-20(22-11)23-16(27)10-30-15-5-3-2-4-14(15)26(28)29/h2-9H,10H2,1H3,(H,22,23,27).
What are the key properties of N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide?
N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 455.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 39043081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).