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

C18H16N4O5S — CID 7241906

IUPAC(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H16N4O5S/c1-11(16(23)19-14-5-3-4-6-15(14)22(24)25)28-18-21-20-17(27-18)12-7-9-13(26-2)10-8-12/h3-11H,1-2H3,(H,19,23)/t11-/m1/s1
InChIKeyCJLNYMPNBPNMOI-LLVKDONJSA-N
MW400.42 g/mol
LogP3.77
Rot. Bonds7

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

(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (PubChem CID 7241906) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
PubChem CID7241906
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C18H16N4O5S/c1-11(16(23)19-14-5-3-4-6-15(14)22(24)25)28-18-21-20-17(27-18)12-7-9-13(26-2)10-8-12/h3-11H,1-2H3,(H,19,23)/t11-/m1/s1
InChIKeyCJLNYMPNBPNMOI-LLVKDONJSA-N
XLogP3.77
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.77
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)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 2579369
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 2633664
(2R)-N-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556784
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4876781
(2S)-2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7405057
(2S)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8552797
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
(2R)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 7556769
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 78762985
2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 43908731

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide (CID 7241906) is (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
The InChIKey is CJLNYMPNBPNMOI-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-11(16(23)19-14-5-3-4-6-15(14)22(24)25)28-18-21-20-17(27-18)12-7-9-13(26-2)10-8-12/h3-11H,1-2H3,(H,19,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide?
(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide has a molecular weight of 400.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 7241906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).