3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C16H27N3O2 — CID 116743065

IUPAC3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(C3CCNC3C)n2)CCC(C)(C)CC1
InChIInChI=1S/C16H27N3O2/c1-11-12(5-10-17-11)13-18-14(19-21-13)16(20-4)8-6-15(2,3)7-9-16/h11-12,17H,5-10H2,1-4H3
InChIKeyNDSJJYWFXLJGRB-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.98
Rot. Bonds3

About 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 116743065) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID116743065
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(C3CCNC3C)n2)CCC(C)(C)CC1
InChIInChI=1S/C16H27N3O2/c1-11-12(5-10-17-11)13-18-14(19-21-13)16(20-4)8-6-15(2,3)7-9-16/h11-12,17H,5-10H2,1-4H3
InChIKeyNDSJJYWFXLJGRB-UHFFFAOYSA-N
XLogP2.98
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methoxycyclobutyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 116701466
3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102781201
3-(1-methoxy-4-methylcyclohexyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 116742483
3-(1-methoxycyclopentyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 104609747
5-(azepan-2-yl)-3-(1-methoxycyclopentyl)-1,2,4-oxadiazole
CID 104609716
3-cyclopropyl-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79369015
3-butan-2-yl-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 79371942
4-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 116781338
N-ethyl-N-methyl-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-amine
CID 116808318
3-(1-methoxycyclohexyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104912078
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 116744092
[2-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 116743214

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 116743065) is 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is COC1(c2noc(C3CCNC3C)n2)CCC(C)(C)CC1.
What is the InChIKey of 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is NDSJJYWFXLJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11-12(5-10-17-11)13-18-14(19-21-13)16(20-4)8-6-15(2,3)7-9-16/h11-12,17H,5-10H2,1-4H3.
What are the key properties of 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 293.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-4,4-dimethylcyclohexyl)-5-(2-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116743065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).