N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide

C23H33N5O3 — CID 45164656

IUPACN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccn[nH]2)CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C23H33N5O3/c1-3-27(4-2)23(30)18-31-21-15-26(14-20-10-12-24-25-20)17-22(29)28(16-21)13-11-19-8-6-5-7-9-19/h5-10,12,21H,3-4,11,13-18H2,1-2H3,(H,24,25)
InChIKeyWPMZLFHODXFCBS-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.55
Rot. Bonds10

About N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 45164656) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID45164656
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC NameN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(Cc2ccn[nH]2)CC(=O)N(CCc2ccccc2)C1
InChIInChI=1S/C23H33N5O3/c1-3-27(4-2)23(30)18-31-21-15-26(14-20-10-12-24-25-20)17-22(29)28(16-21)13-11-19-8-6-5-7-9-19/h5-10,12,21H,3-4,11,13-18H2,1-2H3,(H,24,25)
InChIKeyWPMZLFHODXFCBS-UHFFFAOYSA-N
XLogP1.55
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-1,4-diazepan-6-yl]oxy]acetamide
CID 26227508
N,N-diethyl-2-[[(6R)-4-(2-methylsulfanylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26222998
(6R)-1-(2-methylpropyl)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-2-one
CID 29183197
2-[[(6S)-4-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26146990
N,N-diethyl-2-[[(6R)-2-oxo-1-(2-phenylethyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26138969
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161015
N,N-diethyl-2-[[4-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45161774
2-[[(6S)-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26143561
N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26144798
(6R)-6-phenylmethoxy-4-(1H-pyrazol-5-ylmethyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26215263
2-[[(6R)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147318
2-[[(6S)-4-[3-(3,4-dimethoxyphenyl)propanoyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26147317

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide (CID 45164656) is N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)COC1CN(Cc2ccn[nH]2)CC(=O)N(CCc2ccccc2)C1.
What is the InChIKey of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is WPMZLFHODXFCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-3-27(4-2)23(30)18-31-21-15-26(14-20-10-12-24-25-20)17-22(29)28(16-21)13-11-19-8-6-5-7-9-19/h5-10,12,21H,3-4,11,13-18H2,1-2H3,(H,24,25).
What are the key properties of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 427.55 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 45164656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).