(E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C17H12N4O6S — CID 41066831

IUPAC(E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1nnc([C@@H]2COc3ccccc3O2)o1
InChIInChI=1S/C17H12N4O6S/c22-14(7-5-10-6-8-15(28-10)21(23)24)18-17-20-19-16(27-17)13-9-25-11-3-1-2-4-12(11)26-13/h1-8,13H,9H2,(H,18,20,22)/b7-5+/t13-/m0/s1
InChIKeyFUABMEFEALFMPE-IYNGYCSASA-N
MW400.37 g/mol
LogP3.20
Rot. Bonds5

About (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 41066831) has the molecular formula C17H12N4O6S and a molecular weight of 400.37 g/mol. Its IUPAC name is (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID41066831
Molecular FormulaC17H12N4O6S
Molecular Weight400.37 g/mol
Exact Mass400.05
IUPAC Name(E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1nnc([C@@H]2COc3ccccc3O2)o1
InChIInChI=1S/C17H12N4O6S/c22-14(7-5-10-6-8-15(28-10)21(23)24)18-17-20-19-16(27-17)13-9-25-11-3-1-2-4-12(11)26-13/h1-8,13H,9H2,(H,18,20,22)/b7-5+/t13-/m0/s1
InChIKeyFUABMEFEALFMPE-IYNGYCSASA-N
XLogP3.20
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4108809
N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 3479272
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5098329
4-acetyl-N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3400052
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 7158202
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7158241
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4151913
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4188139
N-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 5153054
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 7158216
N-[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 41066800
(E)-N-(3-bromophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6018482

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 41066831) is (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])s1)Nc1nnc([C@@H]2COc3ccccc3O2)o1.
What is the InChIKey of (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is FUABMEFEALFMPE-IYNGYCSASA-N. The full InChI is InChI=1S/C17H12N4O6S/c22-14(7-5-10-6-8-15(28-10)21(23)24)18-17-20-19-16(27-17)13-9-25-11-3-1-2-4-12(11)26-13/h1-8,13H,9H2,(H,18,20,22)/b7-5+/t13-/m0/s1.
What are the key properties of (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 400.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 41066831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).