N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide

C21H21N5O3 — CID 71705159

IUPACN-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
SMILESCOc1ccc(CCc2nc(NC(=O)CC3NC(=O)c4ccccc43)n[nH]2)cc1
InChIInChI=1S/C21H21N5O3/c1-29-14-9-6-13(7-10-14)8-11-18-23-21(26-25-18)24-19(27)12-17-15-4-2-3-5-16(15)20(28)22-17/h2-7,9-10,17H,8,11-12H2,1H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyUFEWZPHUQKTADP-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.41
Rot. Bonds7

About N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide

N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide (PubChem CID 71705159) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
PubChem CID71705159
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
SMILESCOc1ccc(CCc2nc(NC(=O)CC3NC(=O)c4ccccc43)n[nH]2)cc1
InChIInChI=1S/C21H21N5O3/c1-29-14-9-6-13(7-10-14)8-11-18-23-21(26-25-18)24-19(27)12-17-15-4-2-3-5-16(15)20(28)22-17/h2-7,9-10,17H,8,11-12H2,1H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyUFEWZPHUQKTADP-UHFFFAOYSA-N
XLogP2.41
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 110206631
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 71705341
formic acid;N-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 163338159
N-[5-(methoxymethyl)-4-phenyl-1H-pyrazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 155917888
4-(4-methoxyphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 71700922
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
N-[(2,6-dimethoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95126376
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 155916871
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
2-[3,5-dimethyl-4-[[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]amino]pyrazol-1-yl]acetic acid
CID 46988724
3-(1-benzyl-2,5-dioxoimidazolidin-4-yl)-N-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 91821927
N-(2-methyl-1-benzofuran-5-yl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 131898238

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?
The IUPAC name of N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide (CID 71705159) is N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide.
What is the SMILES notation for N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?
The canonical SMILES for N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide is COc1ccc(CCc2nc(NC(=O)CC3NC(=O)c4ccccc43)n[nH]2)cc1.
What is the InChIKey of N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?
The InChIKey is UFEWZPHUQKTADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-29-14-9-6-13(7-10-14)8-11-18-23-21(26-25-18)24-19(27)12-17-15-4-2-3-5-16(15)20(28)22-17/h2-7,9-10,17H,8,11-12H2,1H3,(H,22,28)(H2,23,24,25,26,27).
What are the key properties of N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide?
N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide is sourced from PubChem (CID 71705159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).