2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide

C23H23N5O4 — CID 56524394

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C23H23N5O4/c1-13(2)19(28-22(30)16-6-4-5-7-17(16)23(28)31)21(29)24-12-18-25-20(27-26-18)14-8-10-15(32-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyOPOKIBYEMNWBSS-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.42
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide

2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide (PubChem CID 56524394) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
PubChem CID56524394
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C23H23N5O4/c1-13(2)19(28-22(30)16-6-4-5-7-17(16)23(28)31)21(29)24-12-18-25-20(27-26-18)14-8-10-15(32-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyOPOKIBYEMNWBSS-UHFFFAOYSA-N
XLogP2.42
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 981255
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56524665
2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 56524284
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56524656
2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide
CID 56523907
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56524289
2-(1,3-dioxoisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]-3-methylbutanamide
CID 55389843

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide (CID 56524394) is 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide is COc1ccc(-c2n[nH]c(CNC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)n2)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide?
The InChIKey is OPOKIBYEMNWBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-13(2)19(28-22(30)16-6-4-5-7-17(16)23(28)31)21(29)24-12-18-25-20(27-26-18)14-8-10-15(32-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide?
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide has a molecular weight of 433.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 56524394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).