(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide

C22H21N5O4 — CID 121116468

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O
InChIInChI=1S/C22H21N5O4/c28-20(8-4-15-3-7-18-19(12-15)31-14-30-18)24-10-11-26-22(29)27(17-5-6-17)21(25-26)16-2-1-9-23-13-16/h1-4,7-9,12-13,17H,5-6,10-11,14H2,(H,24,28)/b8-4+
InChIKeyOUNCNMCKLLHUDM-XBXARRHUSA-N
MW419.44 g/mol
LogP2.00
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide (PubChem CID 121116468) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide
PubChem CID121116468
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O
InChIInChI=1S/C22H21N5O4/c28-20(8-4-15-3-7-18-19(12-15)31-14-30-18)24-10-11-26-22(29)27(17-5-6-17)21(25-26)16-2-1-9-23-13-16/h1-4,7-9,12-13,17H,5-6,10-11,14H2,(H,24,28)/b8-4+
InChIKeyOUNCNMCKLLHUDM-XBXARRHUSA-N
XLogP2.00
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121116516
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]furan-2-carboxamide
CID 121116503
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121116463
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]prop-2-enamide
CID 121139281
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 121116419
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 121116520
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 121116486
5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 121116451
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-4-ethoxybenzamide
CID 121116428
3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide
CID 171137333
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide
CID 90515645
1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 121116590

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide (CID 121116468) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is OUNCNMCKLLHUDM-XBXARRHUSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-20(8-4-15-3-7-18-19(12-15)31-14-30-18)24-10-11-26-22(29)27(17-5-6-17)21(25-26)16-2-1-9-23-13-16/h1-4,7-9,12-13,17H,5-6,10-11,14H2,(H,24,28)/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 419.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 121116468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).