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

C17H13ClN4O4S — CID 112783810

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O4S/c1-10(15(23)19-13-6-8-14(9-7-13)22(24)25)27-17-21-20-16(26-17)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,23)
InChIKeyUYSJJJMKOLSAFP-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.42
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 112783810) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
PubChem CID112783810
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O4S/c1-10(15(23)19-13-6-8-14(9-7-13)22(24)25)27-17-21-20-16(26-17)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,23)
InChIKeyUYSJJJMKOLSAFP-UHFFFAOYSA-N
XLogP4.42
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.42
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
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78564518
(2S)-N-(4-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 9362235
4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoylamino]benzamide
CID 42902457
4-[[(2S)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]amino]benzamide
CID 7907106
N-(4-chlorophenyl)-2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18274715
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7816636
(2R)-N-(3,4-difluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889514
(2R)-N-(4-chlorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826483
(2R)-N-(4-acetamidophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7815978
(2R)-N-(4-ethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9344072
(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7633132

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide (CID 112783810) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is CC(Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
The InChIKey is UYSJJJMKOLSAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c1-10(15(23)19-13-6-8-14(9-7-13)22(24)25)27-17-21-20-16(26-17)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,23).
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 404.84 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 112783810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).