3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

C17H25N3OS — CID 119947899

IUPAC3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CSCC(Cc2nc(C34CC5CC(CC(C5)C3)C4)no2)N1
InChIInChI=1S/C17H25N3OS/c1-2-22-10-14(18-1)6-15-19-16(20-21-15)17-7-11-3-12(8-17)5-13(4-11)9-17/h11-14,18H,1-10H2
InChIKeyCPADAJMZIUCUJM-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.78
Rot. Bonds3

About 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 119947899) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID119947899
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CSCC(Cc2nc(C34CC5CC(CC(C5)C3)C4)no2)N1
InChIInChI=1S/C17H25N3OS/c1-2-22-10-14(18-1)6-15-19-16(20-21-15)17-7-11-3-12(8-17)5-13(4-11)9-17/h11-14,18H,1-10H2
InChIKeyCPADAJMZIUCUJM-UHFFFAOYSA-N
XLogP2.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methoxy-4-methylcyclohexyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116742446
3-propan-2-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443481
N,N-dimethyl-2-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113291096
3-piperidin-1-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116807073
3-(1,4-dioxan-2-yl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443293
[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119947905
3-benzyl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445438
5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
CID 66445248
3-(2-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66444466
3-(4-methoxyphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445246
2-fluoro-4-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136810123
3-(1-ethoxy-2-methylpropyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 116703126

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (CID 119947899) is 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is C1CSCC(Cc2nc(C34CC5CC(CC(C5)C3)C4)no2)N1.
What is the InChIKey of 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is CPADAJMZIUCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-2-22-10-14(18-1)6-15-19-16(20-21-15)17-7-11-3-12(8-17)5-13(4-11)9-17/h11-14,18H,1-10H2.
What are the key properties of 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 319.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 119947899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).