1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C18H31N5O2 — CID 71871984

IUPAC1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1noc(C(C)N2CC(C)C(N3CCCN(C(C)=O)CC3)C2)n1
InChIInChI=1S/C18H31N5O2/c1-5-17-19-18(25-20-17)14(3)23-11-13(2)16(12-23)22-8-6-7-21(9-10-22)15(4)24/h13-14,16H,5-12H2,1-4H3
InChIKeyANNRLFJMHUXLJJ-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.57
Rot. Bonds4

About 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71871984) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71871984
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCCc1noc(C(C)N2CC(C)C(N3CCCN(C(C)=O)CC3)C2)n1
InChIInChI=1S/C18H31N5O2/c1-5-17-19-18(25-20-17)14(3)23-11-13(2)16(12-23)22-8-6-7-21(9-10-22)15(4)24/h13-14,16H,5-12H2,1-4H3
InChIKeyANNRLFJMHUXLJJ-UHFFFAOYSA-N
XLogP1.57
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3S,4S)-4-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 129490591
1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872003
2-cyclopentyl-1-[4-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 95327340
2-[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 95282589
2-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propanoic acid
CID 119135360
3-[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 95283793
[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-3-yl]methanol
CID 111750179
(2S)-2-amino-1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119880696
1-[4-[(3S,4R)-4-methyl-1-[(2R)-4-phenylbutan-2-yl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129461797
[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42955070
[1-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanol
CID 94405866
[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
CID 120941352

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 71871984) is 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CCc1noc(C(C)N2CC(C)C(N3CCCN(C(C)=O)CC3)C2)n1.
What is the InChIKey of 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ANNRLFJMHUXLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-17-19-18(25-20-17)14(3)23-11-13(2)16(12-23)22-8-6-7-21(9-10-22)15(4)24/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-methylpyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71871984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).