3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

C16H10BrN3O4S — CID 71961454

IUPAC3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C16H10BrN3O4S/c17-13-5-4-12(25-13)15-19-20-16(24-15)18-14(21)6-2-9-1-3-10-11(7-9)23-8-22-10/h1-7H,8H2,(H,18,20,21)
InChIKeyOBVQZIOIZYSUMH-UHFFFAOYSA-N
MW420.24 g/mol
LogP3.94
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 71961454) has the molecular formula C16H10BrN3O4S and a molecular weight of 420.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID71961454
Molecular FormulaC16H10BrN3O4S
Molecular Weight420.24 g/mol
Exact Mass418.96
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C16H10BrN3O4S/c17-13-5-4-12(25-13)15-19-20-16(24-15)18-14(21)6-2-9-1-3-10-11(7-9)23-8-22-10/h1-7H,8H2,(H,18,20,21)
InChIKeyOBVQZIOIZYSUMH-UHFFFAOYSA-N
XLogP3.94
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74908832
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962003
3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962171
3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74910231
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 4282009
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 71961454) is 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is OBVQZIOIZYSUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O4S/c17-13-5-4-12(25-13)15-19-20-16(24-15)18-14(21)6-2-9-1-3-10-11(7-9)23-8-22-10/h1-7H,8H2,(H,18,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 420.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 71961454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).