N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C17H12N4O6S — CID 4108809

IUPACN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C17H12N4O6S/c22-14(5-2-11-3-6-15(28-11)21(23)24)18-17-20-19-16(27-17)10-1-4-12-13(9-10)26-8-7-25-12/h1-6,9H,7-8H2,(H,18,20,22)
InChIKeyZNJGQZUBAXPJOA-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.13
Rot. Bonds5

About N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 4108809) has the molecular formula C17H12N4O6S and a molecular weight of 400.37 g/mol. Its IUPAC name is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID4108809
Molecular FormulaC17H12N4O6S
Molecular Weight400.37 g/mol
Exact Mass400.05
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C17H12N4O6S/c22-14(5-2-11-3-6-15(28-11)21(23)24)18-17-20-19-16(27-17)10-1-4-12-13(9-10)26-8-7-25-12/h1-6,9H,7-8H2,(H,18,20,22)
InChIKeyZNJGQZUBAXPJOA-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 5098329
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 4282009
(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
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057
4-bromo-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4591135
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 16823859
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 16952232
3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74908832
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4122221
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of 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) is N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is ZNJGQZUBAXPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O6S/c22-14(5-2-11-3-6-15(28-11)21(23)24)18-17-20-19-16(27-17)10-1-4-12-13(9-10)26-8-7-25-12/h1-6,9H,7-8H2,(H,18,20,22).
What are the key properties of N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-[5-(2,3-dihydro-1,4-benzodioxin-6-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 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 4108809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).