5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol

C18H22N2O3S — CID 127027194

IUPAC5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol
SMILESOC12CC3CC(O)(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
InChIInChI=1S/C18H22N2O3S/c21-17-6-12-5-16(9-17,10-18(22,7-12)11-17)19-8-13-4-14(23-20-13)15-2-1-3-24-15/h1-4,12,19,21-22H,5-11H2
InChIKeyFESBYMOCRJBTRM-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.69
Rot. Bonds4

About 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol

5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol (PubChem CID 127027194) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol.

Molecular Properties

Compound Name5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol
PubChem CID127027194
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol
SMILESOC12CC3CC(O)(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
InChIInChI=1S/C18H22N2O3S/c21-17-6-12-5-16(9-17,10-18(22,7-12)11-17)19-8-13-4-14(23-20-13)15-2-1-3-24-15/h1-4,12,19,21-22H,5-11H2
InChIKeyFESBYMOCRJBTRM-UHFFFAOYSA-N
XLogP2.69
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol?
The IUPAC name of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol (CID 127027194) is 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol.
What is the SMILES notation for 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol?
The canonical SMILES for 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol is OC12CC3CC(O)(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2.
What is the InChIKey of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol?
The InChIKey is FESBYMOCRJBTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-17-6-12-5-16(9-17,10-18(22,7-12)11-17)19-8-13-4-14(23-20-13)15-2-1-3-24-15/h1-4,12,19,21-22H,5-11H2.
What are the key properties of 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol?
5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol has a molecular weight of 346.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylamino]adamantane-1,3-diol is sourced from PubChem (CID 127027194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).