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

C20H20N4O4S — CID 9344925

IUPAC(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-13(15-7-4-3-5-8-15)12-21-18(25)14(2)29-20-23-22-19(28-20)16-9-6-10-17(11-16)24(26)27/h3-11,13-14H,12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1
InChIKeyUXXAJUXIIYKZPM-KGLIPLIRSA-N
MW412.47 g/mol
LogP4.05
Rot. Bonds8

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

(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide (PubChem CID 9344925) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
PubChem CID9344925
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide
SMILESC[C@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-13(15-7-4-3-5-8-15)12-21-18(25)14(2)29-20-23-22-19(28-20)16-9-6-10-17(11-16)24(26)27/h3-11,13-14H,12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1
InChIKeyUXXAJUXIIYKZPM-KGLIPLIRSA-N
XLogP4.05
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.05
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
(2R)-N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345082
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
(2S)-N-(1-cyanocyclohexyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344847
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8725520
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9382607
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78800709
2-(3-chlorophenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 9382570
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9345112
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylpropanamide
CID 47119494
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
The IUPAC name of (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide (CID 9344925) is (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide is C[C@H](Sc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)NC[C@@H](C)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
The InChIKey is UXXAJUXIIYKZPM-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-13(15-7-4-3-5-8-15)12-21-18(25)14(2)29-20-23-22-19(28-20)16-9-6-10-17(11-16)24(26)27/h3-11,13-14H,12H2,1-2H3,(H,21,25)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide?
(2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide has a molecular weight of 412.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]propanamide is sourced from PubChem (CID 9344925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).