N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C24H23N5O3 — CID 55622235

IUPACN-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1
InChIInChI=1S/C24H23N5O3/c1-3-21-20(19-6-4-5-7-22(19)32-21)12-13-23(30)27-17-8-10-18(11-9-17)28-24(31)16(2)29-15-25-14-26-29/h4-16H,3H2,1-2H3,(H,27,30)(H,28,31)/b13-12+
InChIKeyRJLIVTHQMFWCCZ-OUKQBFOZSA-N
MW429.48 g/mol
LogP4.44
Rot. Bonds7

About N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 55622235) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID55622235
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC NameN-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1
InChIInChI=1S/C24H23N5O3/c1-3-21-20(19-6-4-5-7-22(19)32-21)12-13-23(30)27-17-8-10-18(11-9-17)28-24(31)16(2)29-15-25-14-26-29/h4-16H,3H2,1-2H3,(H,27,30)(H,28,31)/b13-12+
InChIKeyRJLIVTHQMFWCCZ-OUKQBFOZSA-N
XLogP4.44
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 26273248
methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 55804926
N-[3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708299
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 78823120
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60530203
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 55457929
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
CID 46402616
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 55622235) is N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is CCc1oc2ccccc2c1/C=C/C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1.
What is the InChIKey of N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is RJLIVTHQMFWCCZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-3-21-20(19-6-4-5-7-22(19)32-21)12-13-23(30)27-17-8-10-18(11-9-17)28-24(31)16(2)29-15-25-14-26-29/h4-16H,3H2,1-2H3,(H,27,30)(H,28,31)/b13-12+.
What are the key properties of N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 429.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 55622235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).