N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide

C12H13FN4O2S — CID 62255600

IUPACN-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESCc1nnc(SCCC(=O)Nc2cc(N)ccc2F)o1
InChIInChI=1S/C12H13FN4O2S/c1-7-16-17-12(19-7)20-5-4-11(18)15-10-6-8(14)2-3-9(10)13/h2-3,6H,4-5,14H2,1H3,(H,15,18)
InChIKeyXRUIBDCTHWRBOT-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.22
Rot. Bonds5

About N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide

N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (PubChem CID 62255600) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
PubChem CID62255600
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC NameN-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESCc1nnc(SCCC(=O)Nc2cc(N)ccc2F)o1
InChIInChI=1S/C12H13FN4O2S/c1-7-16-17-12(19-7)20-5-4-11(18)15-10-6-8(14)2-3-9(10)13/h2-3,6H,4-5,14H2,1H3,(H,15,18)
InChIKeyXRUIBDCTHWRBOT-UHFFFAOYSA-N
XLogP2.22
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methylphenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 62255596
N-(4-amino-2-chlorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 62254699
N-(5-amino-2-fluorophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922276
N-(4-amino-2,6-dichlorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 62255780
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 43617946
N-(5-amino-2-fluorophenyl)-3-(2-methyloxolan-3-yl)sulfanylpropanamide
CID 107748281
N-(5-amino-2-fluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylacetamide
CID 62409558
N-(5-amino-2-fluorophenyl)-3-(2-methylbutylsulfanyl)propanamide
CID 107748890
N-(4-amino-2-chlorophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922198
N-(5-amino-2-fluorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60884491
N-(4-amino-2-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034745
N-(5-amino-2-fluorophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 29283740

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (CID 62255600) is N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is Cc1nnc(SCCC(=O)Nc2cc(N)ccc2F)o1.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is XRUIBDCTHWRBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-7-16-17-12(19-7)20-5-4-11(18)15-10-6-8(14)2-3-9(10)13/h2-3,6H,4-5,14H2,1H3,(H,15,18).
What are the key properties of N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 296.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 62255600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).