N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C26H24N4O4 — CID 51963622

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)N[C@@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H24N4O4/c31-18-11-9-17(10-12-18)15-21(26-28-19-5-1-2-6-20(19)29-26)27-24(32)13-14-30-22-7-3-4-8-23(22)34-16-25(30)33/h1-12,21,31H,13-16H2,(H,27,32)(H,28,29)/t21-/m0/s1
InChIKeyOTBMOGAPROQHNV-NRFANRHFSA-N
MW456.50 g/mol
LogP3.48
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 51963622) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID51963622
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)N[C@@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H24N4O4/c31-18-11-9-17(10-12-18)15-21(26-28-19-5-1-2-6-20(19)29-26)27-24(32)13-14-30-22-7-3-4-8-23(22)34-16-25(30)33/h1-12,21,31H,13-16H2,(H,27,32)(H,28,29)/t21-/m0/s1
InChIKeyOTBMOGAPROQHNV-NRFANRHFSA-N
XLogP3.48
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 51425632
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 91821578
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-2-methylpyrazole-3-carboxamide
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N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 74620796
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]quinoline-2-carbohydrazide
CID 35069219
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 51963622) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)N[C@@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is OTBMOGAPROQHNV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-18-11-9-17(10-12-18)15-21(26-28-19-5-1-2-6-20(19)29-26)27-24(32)13-14-30-22-7-3-4-8-23(22)34-16-25(30)33/h1-12,21,31H,13-16H2,(H,27,32)(H,28,29)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 456.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-hydroxyphenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 51963622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).