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

C17H14N4O4S — CID 9362235

IUPAC(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O4S/c1-11(15(22)18-13-7-9-14(10-8-13)21(23)24)26-17-20-19-16(25-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,22)/t11-/m0/s1
InChIKeyVJPBDLPMMOWYIS-NSHDSACASA-N
MW370.39 g/mol
LogP3.76
Rot. Bonds6

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

(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (PubChem CID 9362235) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
PubChem CID9362235
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O4S/c1-11(15(22)18-13-7-9-14(10-8-13)21(23)24)26-17-20-19-16(25-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,22)/t11-/m0/s1
InChIKeyVJPBDLPMMOWYIS-NSHDSACASA-N
XLogP3.76
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.76
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

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 78762985
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 112783810
(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
N-(3,5-dichlorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 16537072
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78800709
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78564518
(2R)-N-(4-acetamidophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7815978
(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 41079885
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7816636
(2S)-N-carbamoyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2638577
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556817

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide (CID 9362235) is (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccccc2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is VJPBDLPMMOWYIS-NSHDSACASA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-11(15(22)18-13-7-9-14(10-8-13)21(23)24)26-17-20-19-16(25-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 370.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 9362235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).