(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

C19H21NO4S — CID 7458949

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H21NO4S/c21-17(18-5-12-4-13(6-18)8-19(22,7-12)11-18)24-10-14-9-23-16(20-14)15-2-1-3-25-15/h1-3,9,12-13,22H,4-8,10-11H2/t12-,13+,18?,19?
InChIKeyAJESNGYLUPVUBK-NFAYLAGKSA-N
MW359.45 g/mol
LogP3.78
Rot. Bonds4

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7458949) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7458949
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H21NO4S/c21-17(18-5-12-4-13(6-18)8-19(22,7-12)11-18)24-10-14-9-23-16(20-14)15-2-1-3-25-15/h1-3,9,12-13,22H,4-8,10-11H2/t12-,13+,18?,19?
InChIKeyAJESNGYLUPVUBK-NFAYLAGKSA-N
XLogP3.78
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7458949) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is O=C(OCc1coc(-c2cccs2)n1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is AJESNGYLUPVUBK-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-17(18-5-12-4-13(6-18)8-19(22,7-12)11-18)24-10-14-9-23-16(20-14)15-2-1-3-25-15/h1-3,9,12-13,22H,4-8,10-11H2/t12-,13+,18?,19?.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7458949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).