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

C16H27N5O3 — CID 119900039

IUPAC[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone
SMILESCOC(C)c1noc(CN2CCCN(C(=O)C3CCCN3)CC2)n1
InChIInChI=1S/C16H27N5O3/c1-12(23-2)15-18-14(24-19-15)11-20-7-4-8-21(10-9-20)16(22)13-5-3-6-17-13/h12-13,17H,3-11H2,1-2H3
InChIKeyUHOKFPAOCGCBJJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP0.56
Rot. Bonds5

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

[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 119900039) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID119900039
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone
SMILESCOC(C)c1noc(CN2CCCN(C(=O)C3CCCN3)CC2)n1
InChIInChI=1S/C16H27N5O3/c1-12(23-2)15-18-14(24-19-15)11-20-7-4-8-21(10-9-20)16(22)13-5-3-6-17-13/h12-13,17H,3-11H2,1-2H3
InChIKeyUHOKFPAOCGCBJJ-UHFFFAOYSA-N
XLogP0.56
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone (CID 119900039) is [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone is COC(C)c1noc(CN2CCCN(C(=O)C3CCCN3)CC2)n1.
What is the InChIKey of [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is UHOKFPAOCGCBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-12(23-2)15-18-14(24-19-15)11-20-7-4-8-21(10-9-20)16(22)13-5-3-6-17-13/h12-13,17H,3-11H2,1-2H3.
What are the key properties of [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone?
[4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 337.42 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 119900039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).