(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C21H19N3OS2 — CID 27163859

IUPAC(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C21H19N3OS2/c25-20(23-18-6-4-5-17(13-18)21-26-11-12-27-21)10-9-16-14-22-24(15-16)19-7-2-1-3-8-19/h1-10,13-15,21H,11-12H2,(H,23,25)/b10-9+
InChIKeyHUVVBTSRUATLLS-MDZDMXLPSA-N
MW393.54 g/mol
LogP5.00
Rot. Bonds5

About (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 27163859) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID27163859
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C21H19N3OS2/c25-20(23-18-6-4-5-17(13-18)21-26-11-12-27-21)10-9-16-14-22-24(15-16)19-7-2-1-3-8-19/h1-10,13-15,21H,11-12H2,(H,23,25)/b10-9+
InChIKeyHUVVBTSRUATLLS-MDZDMXLPSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.00
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)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 27163859) is (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cnn(-c2ccccc2)c1)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is HUVVBTSRUATLLS-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19N3OS2/c25-20(23-18-6-4-5-17(13-18)21-26-11-12-27-21)10-9-16-14-22-24(15-16)19-7-2-1-3-8-19/h1-10,13-15,21H,11-12H2,(H,23,25)/b10-9+.
What are the key properties of (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 393.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 27163859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).