N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide

C27H32N4O4S2 — CID 45161518

IUPACN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C(=O)c2csc(-c3cccs3)n2)C1
InChIInChI=1S/C27H32N4O4S2/c1-3-29(4-2)25(33)18-35-21-15-30(13-12-20-9-6-5-7-10-20)24(32)17-31(16-21)27(34)22-19-37-26(28-22)23-11-8-14-36-23/h5-11,14,19,21H,3-4,12-13,15-18H2,1-2H3
InChIKeyQKVTUYWFZSPKCO-UHFFFAOYSA-N
MW540.71 g/mol
LogP3.65
Rot. Bonds10

About N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide

N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 45161518) has the molecular formula C27H32N4O4S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID45161518
Molecular FormulaC27H32N4O4S2
Molecular Weight540.71 g/mol
Exact Mass540.19
IUPAC NameN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C(=O)c2csc(-c3cccs3)n2)C1
InChIInChI=1S/C27H32N4O4S2/c1-3-29(4-2)25(33)18-35-21-15-30(13-12-20-9-6-5-7-10-20)24(32)17-31(16-21)27(34)22-19-37-26(28-22)23-11-8-14-36-23/h5-11,14,19,21H,3-4,12-13,15-18H2,1-2H3
InChIKeyQKVTUYWFZSPKCO-UHFFFAOYSA-N
XLogP3.65
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(6R)-4-(2-methylsulfanylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26222998
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-(1-benzylpyrazole-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]-N,N-diethylacetamide
CID 26146990
N,N-diethyl-2-[[(6S)-4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26144798
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
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26224255
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45164656
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
6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45165286

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide (CID 45161518) is N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C(=O)c2csc(-c3cccs3)n2)C1.
What is the InChIKey of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is QKVTUYWFZSPKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c1-3-29(4-2)25(33)18-35-21-15-30(13-12-20-9-6-5-7-10-20)24(32)17-31(16-21)27(34)22-19-37-26(28-22)23-11-8-14-36-23/h5-11,14,19,21H,3-4,12-13,15-18H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 540.71 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 45161518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).