[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C21H24N2O4S — CID 7836298

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2o1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O4S/c24-18(23-21-8-13-5-14(9-21)7-15(6-13)10-21)11-26-19(25)12-28-20-22-16-3-1-2-4-17(16)27-20/h1-4,13-15H,5-12H2,(H,23,24)
InChIKeyYPSHIPFPHZKVDD-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.55
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836298) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836298
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1nc2ccccc2o1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O4S/c24-18(23-21-8-13-5-14(9-21)7-15(6-13)10-21)11-26-19(25)12-28-20-22-16-3-1-2-4-17(16)27-20/h1-4,13-15H,5-12H2,(H,23,24)
InChIKeyYPSHIPFPHZKVDD-UHFFFAOYSA-N
XLogP3.55
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-adamantylcarbamoyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 4811630
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 7464685
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 30016511
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7898841
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7522936
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 1238722
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835995
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836311

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836298) is [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(COC(=O)CSc1nc2ccccc2o1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is YPSHIPFPHZKVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-18(23-21-8-13-5-14(9-21)7-15(6-13)10-21)11-26-19(25)12-28-20-22-16-3-1-2-4-17(16)27-20/h1-4,13-15H,5-12H2,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 400.50 g/mol, XLogP of 3.55, 6 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-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).