1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C16H27N5O2 — CID 71872003

IUPAC1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3noc(C)n3)CC2C)CC1
InChIInChI=1S/C16H27N5O2/c1-12-9-19(11-16-17-13(2)23-18-16)10-15(12)21-6-4-5-20(7-8-21)14(3)22/h12,15H,4-11H2,1-3H3
InChIKeyHXURRSCERMCRLT-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.75
Rot. Bonds3

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

1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71872003) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID71872003
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C2CN(Cc3noc(C)n3)CC2C)CC1
InChIInChI=1S/C16H27N5O2/c1-12-9-19(11-16-17-13(2)23-18-16)10-15(12)21-6-4-5-20(7-8-21)14(3)22/h12,15H,4-11H2,1-3H3
InChIKeyHXURRSCERMCRLT-UHFFFAOYSA-N
XLogP0.75
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3R,4R)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98787428
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
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
1-[4-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927787
1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 98775174
1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872002
N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 129490348
azepan-1-yl-[(3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]methanone
CID 95316835
1-[4-[(3R,4S)-4-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 96513114
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
3-cyclopropyl-2-fluoro-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]but-2-en-1-one
CID 126840505
1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837891

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 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) is 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C2CN(Cc3noc(C)n3)CC2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HXURRSCERMCRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-9-19(11-16-17-13(2)23-18-16)10-15(12)21-6-4-5-20(7-8-21)14(3)22/h12,15H,4-11H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 321.43 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71872003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).