3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

C14H25N5O2 — CID 103467104

IUPAC3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(C3CN(C)CCCN3C)no2)C1
InChIInChI=1S/C14H25N5O2/c1-18-5-4-6-19(2)12(9-18)13-16-14(21-17-13)11-7-10(20-3)8-15-11/h10-12,15H,4-9H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyZOQMNQLTDFLVGE-WIKAKEFZSA-N
MW295.39 g/mol
LogP0.43
Rot. Bonds3

About 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole

3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 103467104) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID103467104
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCO[C@@H]1CN[C@@H](c2nc(C3CN(C)CCCN3C)no2)C1
InChIInChI=1S/C14H25N5O2/c1-18-5-4-6-19(2)12(9-18)13-16-14(21-17-13)11-7-10(20-3)8-15-11/h10-12,15H,4-9H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyZOQMNQLTDFLVGE-WIKAKEFZSA-N
XLogP0.43
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-5-[3-(1,4-dimethyl-1,4-diazepan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912490
(3S,5S)-5-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912421
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(4-methylcyclohexyl)-1,2,4-oxadiazole
CID 103467010
5-(4-methoxypyrrolidin-2-yl)-3-(3-methylcyclopentyl)-1,2,4-oxadiazole
CID 65401220
5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 86775507
5-(4-methoxypyrrolidin-2-yl)-3-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 65424805
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103467097
5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631759
5-(4-methoxypyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008218
cis-(1S,3R)-3-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323453
3-(3-ethyl-1,4-dithian-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467098
4-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201567

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole (CID 103467104) is 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is CO[C@@H]1CN[C@@H](c2nc(C3CN(C)CCCN3C)no2)C1.
What is the InChIKey of 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is ZOQMNQLTDFLVGE-WIKAKEFZSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-18-5-4-6-19(2)12(9-18)13-16-14(21-17-13)11-7-10(20-3)8-15-11/h10-12,15H,4-9H2,1-3H3/t10-,11+,12?/m0/s1.
What are the key properties of 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 295.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-1,4-diazepan-2-yl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 103467104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).