[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C24H28ClN3O4S — CID 4297127

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(NC(=O)COC(=O)CSc1nnc(-c2ccccc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28ClN3O4S/c1-14(24-9-15-6-16(10-24)8-17(7-15)11-24)26-20(29)12-31-21(30)13-33-23-28-27-22(32-23)18-4-2-3-5-19(18)25/h2-5,14-17H,6-13H2,1H3,(H,26,29)
InChIKeyGPSBDJOIVIAURY-UHFFFAOYSA-N
MW490.03 g/mol
LogP4.75
Rot. Bonds8

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 4297127) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID4297127
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCC(NC(=O)COC(=O)CSc1nnc(-c2ccccc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28ClN3O4S/c1-14(24-9-15-6-16(10-24)8-17(7-15)11-24)26-20(29)12-31-21(30)13-33-23-28-27-22(32-23)18-4-2-3-5-19(18)25/h2-5,14-17H,6-13H2,1H3,(H,26,29)
InChIKeyGPSBDJOIVIAURY-UHFFFAOYSA-N
XLogP4.75
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7879745
N-(2-adamantyl)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4520175
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724671
ethyl 2-[[2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 3856127
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 9165636
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 155951178
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750244
(2,3-dichlorophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4312432
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 125042615
(2,6-dimethylphenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3126873
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 4297127) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CC(NC(=O)COC(=O)CSc1nnc(-c2ccccc2Cl)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is GPSBDJOIVIAURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-14(24-9-15-6-16(10-24)8-17(7-15)11-24)26-20(29)12-31-21(30)13-33-23-28-27-22(32-23)18-4-2-3-5-19(18)25/h2-5,14-17H,6-13H2,1H3,(H,26,29).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 490.03 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4297127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).