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

C24H31N3O4S — CID 45161015

IUPACN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccsc2)C1
InChIInChI=1S/C24H31N3O4S/c1-3-25(4-2)23(29)17-31-21-14-26(12-10-19-8-6-5-7-9-19)22(28)16-27(15-21)24(30)20-11-13-32-18-20/h5-9,11,13,18,21H,3-4,10,12,14-17H2,1-2H3
InChIKeyDRMRAGCTJYDUMA-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.53
Rot. Bonds9

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

N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide (PubChem CID 45161015) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
PubChem CID45161015
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide
SMILESCCN(CC)C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccsc2)C1
InChIInChI=1S/C24H31N3O4S/c1-3-25(4-2)23(29)17-31-21-14-26(12-10-19-8-6-5-7-9-19)22(28)16-27(15-21)24(30)20-11-13-32-18-20/h5-9,11,13,18,21H,3-4,10,12,14-17H2,1-2H3
InChIKeyDRMRAGCTJYDUMA-UHFFFAOYSA-N
XLogP2.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[[(6R)-4-(2-methylsulfanylacetyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 26222998
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
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
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
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
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
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-6-yl]oxy]acetamide
CID 45164656
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
The IUPAC name of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide (CID 45161015) is N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide is CCN(CC)C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C(=O)c2ccsc2)C1.
What is the InChIKey of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
The InChIKey is DRMRAGCTJYDUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-3-25(4-2)23(29)17-31-21-14-26(12-10-19-8-6-5-7-9-19)22(28)16-27(15-21)24(30)20-11-13-32-18-20/h5-9,11,13,18,21H,3-4,10,12,14-17H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide?
N,N-diethyl-2-[[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide has a molecular weight of 457.60 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 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-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy]acetamide is sourced from PubChem (CID 45161015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).