(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C24H17N5O3S — CID 2093139

IUPAC(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1nccs1
InChIInChI=1S/C24H17N5O3S/c25-14-17(23(30)27-24-26-8-11-33-24)12-18-15-29(19-4-2-1-3-5-19)28-22(18)16-6-7-20-21(13-16)32-10-9-31-20/h1-8,11-13,15H,9-10H2,(H,26,27,30)/b17-12+
InChIKeyQEEDPHQPQRNWKC-SFQUDFHCSA-N
MW455.50 g/mol
LogP4.31
Rot. Bonds5

About (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 2093139) has the molecular formula C24H17N5O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID2093139
Molecular FormulaC24H17N5O3S
Molecular Weight455.50 g/mol
Exact Mass455.11
IUPAC Name(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1nccs1
InChIInChI=1S/C24H17N5O3S/c25-14-17(23(30)27-24-26-8-11-33-24)12-18-15-29(19-4-2-1-3-5-19)28-22(18)16-6-7-20-21(13-16)32-10-9-31-20/h1-8,11-13,15H,9-10H2,(H,26,27,30)/b17-12+
InChIKeyQEEDPHQPQRNWKC-SFQUDFHCSA-N
XLogP4.31
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3888088
(E)-3-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24505491
4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
CID 6148313
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 5217963
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 4683709
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-propylprop-2-enamide
CID 18829985
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3273292
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2414869
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 18829970
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135461514

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 2093139) is (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)Nc1nccs1.
What is the InChIKey of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is QEEDPHQPQRNWKC-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H17N5O3S/c25-14-17(23(30)27-24-26-8-11-33-24)12-18-15-29(19-4-2-1-3-5-19)28-22(18)16-6-7-20-21(13-16)32-10-9-31-20/h1-8,11-13,15H,9-10H2,(H,26,27,30)/b17-12+.
What are the key properties of (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 455.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2093139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).