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

C19H17FN4O4S — CID 9345112

IUPAC(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C19H17FN4O4S/c1-12(18(25)23(2)11-13-5-3-7-15(20)9-13)29-19-22-21-17(28-19)14-6-4-8-16(10-14)24(26)27/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyHSEXYVHJLIYHBS-GFCCVEGCSA-N
MW416.43 g/mol
LogP3.92
Rot. Bonds7

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

(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9345112) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID9345112
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C19H17FN4O4S/c1-12(18(25)23(2)11-13-5-3-7-15(20)9-13)29-19-22-21-17(28-19)14-6-4-8-16(10-14)24(26)27/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyHSEXYVHJLIYHBS-GFCCVEGCSA-N
XLogP3.92
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

N-[(3-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 46814265
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345082
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46814482
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9344925
(2S)-N-benzyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 7418461
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)propanamide
CID 8609346
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344847
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8569133

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 9345112) is (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-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)N(C)Cc1cccc(F)c1.
What is the InChIKey of (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is HSEXYVHJLIYHBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-12(18(25)23(2)11-13-5-3-7-15(20)9-13)29-19-22-21-17(28-19)14-6-4-8-16(10-14)24(26)27/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 416.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9345112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).