3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

C21H22N6O3 — CID 71829558

IUPAC3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1nnc2ccccn12
InChIInChI=1S/C21H22N6O3/c28-19(22-14-18-25-24-17-8-4-5-12-26(17)18)10-9-16-20(29)27(21(30)23-16)13-11-15-6-2-1-3-7-15/h1-8,12,16H,9-11,13-14H2,(H,22,28)(H,23,30)/t16-/m0/s1
InChIKeyJXJRHMPAOWFOFE-INIZCTEOSA-N
MW406.45 g/mol
LogP1.29
Rot. Bonds8

About 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (PubChem CID 71829558) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
PubChem CID71829558
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
SMILESO=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1nnc2ccccn12
InChIInChI=1S/C21H22N6O3/c28-19(22-14-18-25-24-17-8-4-5-12-26(17)18)10-9-16-20(29)27(21(30)23-16)13-11-15-6-2-1-3-7-15/h1-8,12,16H,9-11,13-14H2,(H,22,28)(H,23,30)/t16-/m0/s1
InChIKeyJXJRHMPAOWFOFE-INIZCTEOSA-N
XLogP1.29
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 124842013
3-(2-oxo-1-pyridinyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 78866152
3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 91637016
3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(1-methylpyrazol-3-yl)propanamide
CID 91641278
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(2-indol-1-ylethyl)propanamide
CID 75357103
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9440861
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
CID 91638354
3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
CID 75489076
N-(3-acetamidophenyl)-3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
CID 118985887
3-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 124861231
3-[2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 91822594

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (CID 71829558) is 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide is O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1nnc2ccccn12.
What is the InChIKey of 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
The InChIKey is JXJRHMPAOWFOFE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O3/c28-19(22-14-18-25-24-17-8-4-5-12-26(17)18)10-9-16-20(29)27(21(30)23-16)13-11-15-6-2-1-3-7-15/h1-8,12,16H,9-11,13-14H2,(H,22,28)(H,23,30)/t16-/m0/s1.
What are the key properties of 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide?
3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide has a molecular weight of 406.45 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 71829558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).