N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C21H20N4O3 — CID 40809462

IUPACN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESC[C@H](NC(=O)CCn1c(=O)oc2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H20N4O3/c1-15(16-6-8-17(9-7-16)24-13-11-22-14-24)23-20(26)10-12-25-18-4-2-3-5-19(18)28-21(25)27/h2-9,11,13-15H,10,12H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyVTKNYIIQXFFRCW-HNNXBMFYSA-N
MW376.42 g/mol
LogP3.05
Rot. Bonds6

About N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 40809462) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID40809462
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESC[C@H](NC(=O)CCn1c(=O)oc2ccccc21)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H20N4O3/c1-15(16-6-8-17(9-7-16)24-13-11-22-14-24)23-20(26)10-12-25-18-4-2-3-5-19(18)28-21(25)27/h2-9,11,13-15H,10,12H2,1H3,(H,23,26)/t15-/m0/s1
InChIKeyVTKNYIIQXFFRCW-HNNXBMFYSA-N
XLogP3.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 18112952
3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42888994
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 17413824
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide
CID 55693153
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9410020
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 17471969
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51323878
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 40718358
3-(furan-2-yl)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 35799098
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 27990293
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 16563622

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 40809462) is N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is C[C@H](NC(=O)CCn1c(=O)oc2ccccc21)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is VTKNYIIQXFFRCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-15(16-6-8-17(9-7-16)24-13-11-22-14-24)23-20(26)10-12-25-18-4-2-3-5-19(18)28-21(25)27/h2-9,11,13-15H,10,12H2,1H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 376.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 40809462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).