(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C17H12F2N4O4S — CID 8889514

IUPAC(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N4O4S/c1-9(15(24)20-11-5-6-13(18)14(19)8-11)28-17-22-21-16(27-17)10-3-2-4-12(7-10)23(25)26/h2-9H,1H3,(H,20,24)/t9-/m1/s1
InChIKeyILJHLTSPVPUSHZ-SECBINFHSA-N
MW406.37 g/mol
LogP4.04
Rot. Bonds6

About (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8889514) has the molecular formula C17H12F2N4O4S and a molecular weight of 406.37 g/mol. Its IUPAC name is (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID8889514
Molecular FormulaC17H12F2N4O4S
Molecular Weight406.37 g/mol
Exact Mass406.05
IUPAC Name(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N4O4S/c1-9(15(24)20-11-5-6-13(18)14(19)8-11)28-17-22-21-16(27-17)10-3-2-4-12(7-10)23(25)26/h2-9H,1H3,(H,20,24)/t9-/m1/s1
InChIKeyILJHLTSPVPUSHZ-SECBINFHSA-N
XLogP4.04
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78800709
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7816636
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 112783810
(2S)-N-(3-chloro-4-fluorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889611
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345082
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 78762985
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8663258
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9344925
(2R)-N-(4-chlorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826483
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344847

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 8889514) is (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ILJHLTSPVPUSHZ-SECBINFHSA-N. The full InChI is InChI=1S/C17H12F2N4O4S/c1-9(15(24)20-11-5-6-13(18)14(19)8-11)28-17-22-21-16(27-17)10-3-2-4-12(7-10)23(25)26/h2-9H,1H3,(H,20,24)/t9-/m1/s1.
What are the key properties of (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 406.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8889514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).