3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C18H30N6O3 — CID 95902837

IUPAC3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCO[C@H](C)c1noc(CN2CCCN([C@@H](C)c3nc(CC)no3)CC2)n1
InChIInChI=1S/C18H30N6O3/c1-5-15-19-18(27-21-15)13(3)24-9-7-8-23(10-11-24)12-16-20-17(22-26-16)14(4)25-6-2/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyIXFDWYCMTFTOTC-UONOGXRCSA-N
MW378.48 g/mol
LogP2.38
Rot. Bonds8

About 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 95902837) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID95902837
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCO[C@H](C)c1noc(CN2CCCN([C@@H](C)c3nc(CC)no3)CC2)n1
InChIInChI=1S/C18H30N6O3/c1-5-15-19-18(27-21-15)13(3)24-9-7-8-23(10-11-24)12-16-20-17(22-26-16)14(4)25-6-2/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1
InChIKeyIXFDWYCMTFTOTC-UONOGXRCSA-N
XLogP2.38
TPSA93.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
2-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-ol
CID 111489365
(2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide
CID 96519889
1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 111434599
3-ethyl-5-[(1R)-1-[4-(2-methylpropyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 95285931
3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 97029336
5-[[4-(2-chloroprop-2-enyl)piperazin-1-yl]methyl]-3-(1-ethoxyethyl)-1,2,4-oxadiazole
CID 71988766
5-[(1S)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 95159602
(2R)-2-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896128
3-ethyl-5-[1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 56684956
5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120901282
2-benzyl-5-[[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 86895225

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 95902837) is 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is CCO[C@H](C)c1noc(CN2CCCN([C@@H](C)c3nc(CC)no3)CC2)n1.
What is the InChIKey of 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IXFDWYCMTFTOTC-UONOGXRCSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-5-15-19-18(27-21-15)13(3)24-9-7-8-23(10-11-24)12-16-20-17(22-26-16)14(4)25-6-2/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 378.48 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-ethoxyethyl]-5-[[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95902837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).