[2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium

C18H20N5O4S+ — CID 9374925

IUPAC[2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H19N5O4S/c1-2-9-22(12-17-20-21-18(27-17)15-8-5-10-28-15)11-16(24)19-13-6-3-4-7-14(13)23(25)26/h3-8,10H,2,9,11-12H2,1H3,(H,19,24)/p+1
InChIKeyUCRVQVXQZSIOJS-UHFFFAOYSA-O
MW402.46 g/mol
LogP2.14
Rot. Bonds9

About [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium

[2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (PubChem CID 9374925) has the molecular formula C18H20N5O4S+ and a molecular weight of 402.46 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
PubChem CID9374925
Molecular FormulaC18H20N5O4S+
Molecular Weight402.46 g/mol
Exact Mass402.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
SMILESCCC[NH+](CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C18H19N5O4S/c1-2-9-22(12-17-20-21-18(27-17)15-8-5-10-28-15)11-16(24)19-13-6-3-4-7-14(13)23(25)26/h3-8,10H,2,9,11-12H2,1H3,(H,19,24)/p+1
InChIKeyUCRVQVXQZSIOJS-UHFFFAOYSA-O
XLogP2.14
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
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'}

Analyze [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium with MolForge

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 8711058
[2-(3-cyanoanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9372486
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 8690020
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9371927
[2-(2-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375504
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375001
[2-(4-methoxyanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375255
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375027
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[2-oxo-2-(2-phenylanilino)ethyl]-propylazanium
CID 9371816
2-methoxyethyl-[2-(3-methylanilino)-2-oxoethyl]-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 9375189
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-propylazanium
CID 9370920
N-(4-nitrophenyl)-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
CID 9374912

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium (CID 9374925) is [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is CCC[NH+](CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1nnc(-c2cccs2)o1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
The InChIKey is UCRVQVXQZSIOJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N5O4S/c1-2-9-22(12-17-20-21-18(27-17)15-8-5-10-28-15)11-16(24)19-13-6-3-4-7-14(13)23(25)26/h3-8,10H,2,9,11-12H2,1H3,(H,19,24)/p+1.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium?
[2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium has a molecular weight of 402.46 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl]-propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]azanium is sourced from PubChem (CID 9374925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).