(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

C26H21N5O3S — CID 24505491

IUPAC(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
SMILESN#C/C(=C\c1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2)C(=O)Nc1nccs1
InChIInChI=1S/C26H21N5O3S/c27-15-20(25(32)29-26-28-9-12-35-26)13-21-17-31(16-18-5-2-1-3-6-18)30-24(21)19-7-8-22-23(14-19)34-11-4-10-33-22/h1-3,5-9,12-14,17H,4,10-11,16H2,(H,28,29,32)/b20-13+
InChIKeyGGXVMIUXXFJYJJ-DEDYPNTBSA-N
MW483.55 g/mol
LogP4.76
Rot. Bonds6

About (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

(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 (PubChem CID 24505491) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24505491
Molecular FormulaC26H21N5O3S
Molecular Weight483.55 g/mol
Exact Mass483.14
IUPAC Name(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
SMILESN#C/C(=C\c1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2)C(=O)Nc1nccs1
InChIInChI=1S/C26H21N5O3S/c27-15-20(25(32)29-26-28-9-12-35-26)13-21-17-31(16-18-5-2-1-3-6-18)30-24(21)19-7-8-22-23(14-19)34-11-4-10-33-22/h1-3,5-9,12-14,17H,4,10-11,16H2,(H,28,29,32)/b20-13+
InChIKeyGGXVMIUXXFJYJJ-DEDYPNTBSA-N
XLogP4.76
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.76
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

(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
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
CID 51531787
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 8972985
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 30845618
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)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212254
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 5217963

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2)C(=O)Nc1nccs1.
What is the InChIKey of (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?
The InChIKey is GGXVMIUXXFJYJJ-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H21N5O3S/c27-15-20(25(32)29-26-28-9-12-35-26)13-21-17-31(16-18-5-2-1-3-6-18)30-24(21)19-7-8-22-23(14-19)34-11-4-10-33-22/h1-3,5-9,12-14,17H,4,10-11,16H2,(H,28,29,32)/b20-13+.
What are the key properties of (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?
(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 has a molecular weight of 483.55 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24505491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).