(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C19H15N5O3S — CID 167895515

IUPAC(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCc1noc(=O)[nH]1
InChIInChI=1S/C19H15N5O3S/c25-17(20-11-16-21-19(26)27-23-16)9-8-13-12-24(14-5-2-1-3-6-14)22-18(13)15-7-4-10-28-15/h1-10,12H,11H2,(H,20,25)(H,21,23,26)/b9-8+
InChIKeyKNIBDZSONUCTCM-CMDGGOBGSA-N
MW393.43 g/mol
LogP2.61
Rot. Bonds6

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

(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 167895515) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID167895515
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCc1noc(=O)[nH]1
InChIInChI=1S/C19H15N5O3S/c25-17(20-11-16-21-19(26)27-23-16)9-8-13-12-24(14-5-2-1-3-6-14)22-18(13)15-7-4-10-28-15/h1-10,12H,11H2,(H,20,25)(H,21,23,26)/b9-8+
InChIKeyKNIBDZSONUCTCM-CMDGGOBGSA-N
XLogP2.61
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 167895515) is (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCc1noc(=O)[nH]1.
What is the InChIKey of (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KNIBDZSONUCTCM-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H15N5O3S/c25-17(20-11-16-21-19(26)27-23-16)9-8-13-12-24(14-5-2-1-3-6-14)22-18(13)15-7-4-10-28-15/h1-10,12H,11H2,(H,20,25)(H,21,23,26)/b9-8+.
What are the key properties of (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 393.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 167895515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).