[2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C20H28N2O4S — CID 4879791

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O4S/c1-12-17(13(2)26-22-12)10-27-11-19(24)25-9-18(23)21-20-6-14-3-15(7-20)5-16(4-14)8-20/h14-16H,3-11H2,1-2H3,(H,21,23)
InChIKeyHXDZRMCICHKGSJ-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.15
Rot. Bonds7

About [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 4879791) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID4879791
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O4S/c1-12-17(13(2)26-22-12)10-27-11-19(24)25-9-18(23)21-20-6-14-3-15(7-20)5-16(4-14)8-20/h14-16H,3-11H2,1-2H3,(H,21,23)
InChIKeyHXDZRMCICHKGSJ-UHFFFAOYSA-N
XLogP3.15
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 4879791) is [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is HXDZRMCICHKGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-12-17(13(2)26-22-12)10-27-11-19(24)25-9-18(23)21-20-6-14-3-15(7-20)5-16(4-14)8-20/h14-16H,3-11H2,1-2H3,(H,21,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 392.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 4879791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).