(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C15H11FN4O5S — CID 8663258

IUPAC(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN4O5S/c1-8(26-15-19-18-14(25-15)12-3-2-6-24-12)13(21)17-9-4-5-10(16)11(7-9)20(22)23/h2-8H,1H3,(H,17,21)/t8-/m0/s1
InChIKeyRHHQVNOGKANVFJ-QMMMGPOBSA-N
MW378.34 g/mol
LogP3.50
Rot. Bonds6

About (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8663258) has the molecular formula C15H11FN4O5S and a molecular weight of 378.34 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID8663258
Molecular FormulaC15H11FN4O5S
Molecular Weight378.34 g/mol
Exact Mass378.04
IUPAC Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11FN4O5S/c1-8(26-15-19-18-14(25-15)12-3-2-6-24-12)13(21)17-9-4-5-10(16)11(7-9)20(22)23/h2-8H,1H3,(H,17,21)/t8-/m0/s1
InChIKeyRHHQVNOGKANVFJ-QMMMGPOBSA-N
XLogP3.50
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7816636
N-(3-fluoro-4-methylphenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18091419
(2S)-N-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7808607
(2R)-N-(3-chlorophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7808538
N-(3,5-dichlorophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3589077
N-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18091414
(2R)-N-(3-cyanophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7808581
(2S)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 8663172
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
(2R)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7953978
(2S)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7953977
(2S)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41074343

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 8663258) is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccco2)o1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is RHHQVNOGKANVFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11FN4O5S/c1-8(26-15-19-18-14(25-15)12-3-2-6-24-12)13(21)17-9-4-5-10(16)11(7-9)20(22)23/h2-8H,1H3,(H,17,21)/t8-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 378.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8663258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).