3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol

C18H22N2O2S — CID 127028727

IUPAC3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
InChIInChI=1S/C18H22N2O2S/c21-18-8-12-4-13(9-18)7-17(6-12,11-18)19-10-14-5-15(22-20-14)16-2-1-3-23-16/h1-3,5,12-13,19,21H,4,6-11H2
InChIKeyUFNOKMIKHZIJJK-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.58
Rot. Bonds4

About 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol

3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol (PubChem CID 127028727) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol.

Molecular Properties

Compound Name3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol
PubChem CID127028727
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
InChIInChI=1S/C18H22N2O2S/c21-18-8-12-4-13(9-18)7-17(6-12,11-18)19-10-14-5-15(22-20-14)16-2-1-3-23-16/h1-3,5,12-13,19,21H,4,6-11H2
InChIKeyUFNOKMIKHZIJJK-UHFFFAOYSA-N
XLogP3.58
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
The IUPAC name of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol (CID 127028727) is 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol.
What is the SMILES notation for 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
The canonical SMILES for 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol is OC12CC3CC(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2.
What is the InChIKey of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
The InChIKey is UFNOKMIKHZIJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-18-8-12-4-13(9-18)7-17(6-12,11-18)19-10-14-5-15(22-20-14)16-2-1-3-23-16/h1-3,5,12-13,19,21H,4,6-11H2.
What are the key properties of 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol has a molecular weight of 330.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol is sourced from PubChem (CID 127028727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).