(E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

C16H13N3O2S — CID 42110001

IUPAC(E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(Cc2cccs2)o1
InChIInChI=1S/C16H13N3O2S/c20-14(9-8-12-5-2-1-3-6-12)17-16-19-18-15(21-16)11-13-7-4-10-22-13/h1-10H,11H2,(H,17,19,20)/b9-8+
InChIKeyDZWMXVWJBGMKEJ-CMDGGOBGSA-N
MW311.37 g/mol
LogP3.37
Rot. Bonds5

About (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide

(E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 42110001) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID42110001
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(Cc2cccs2)o1
InChIInChI=1S/C16H13N3O2S/c20-14(9-8-12-5-2-1-3-6-12)17-16-19-18-15(21-16)11-13-7-4-10-22-13/h1-10H,11H2,(H,17,19,20)/b9-8+
InChIKeyDZWMXVWJBGMKEJ-CMDGGOBGSA-N
XLogP3.37
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 42110001) is (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(Cc2cccs2)o1.
What is the InChIKey of (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is DZWMXVWJBGMKEJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-14(9-8-12-5-2-1-3-6-12)17-16-19-18-15(21-16)11-13-7-4-10-22-13/h1-10H,11H2,(H,17,19,20)/b9-8+.
What are the key properties of (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
(E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 311.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 42110001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).