(5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol

C18H22N2O2S — CID 132549089

IUPAC(5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol
SMILESOC12C[C@H]3C[C@@H](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/t12-,13+,17?,18?
InChIKeyUFNOKMIKHZIJJK-NLKGSNSHSA-N
MW330.45 g/mol
LogP3.58
Rot. Bonds4

About (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol

(5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol (PubChem CID 132549089) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol
PubChem CID132549089
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol
SMILESOC12C[C@H]3C[C@@H](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/t12-,13+,17?,18?
InChIKeyUFNOKMIKHZIJJK-NLKGSNSHSA-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 (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
The IUPAC name of (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol (CID 132549089) is (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol is OC12C[C@H]3C[C@@H](C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2.
What is the InChIKey of (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
The InChIKey is UFNOKMIKHZIJJK-NLKGSNSHSA-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/t12-,13+,17?,18?.
What are the key properties of (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol?
(5S,7R)-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 (5S,7R)-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantan-1-ol is sourced from PubChem (CID 132549089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).