[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

C21H23NO3S2 — CID 9129451

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23NO3S2/c23-18(21-7-13-3-14(8-21)5-15(4-13)9-21)10-25-19(24)6-17-12-27-20(22-17)16-1-2-26-11-16/h1-2,11-15H,3-10H2
InChIKeyAEPSSQUEXKBSCK-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.74
Rot. Bonds6

About [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 9129451) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID9129451
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H23NO3S2/c23-18(21-7-13-3-14(8-21)5-15(4-13)9-21)10-25-19(24)6-17-12-27-20(22-17)16-1-2-26-11-16/h1-2,11-15H,3-10H2
InChIKeyAEPSSQUEXKBSCK-UHFFFAOYSA-N
XLogP4.74
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129066
(3-methyl-1,2-oxazol-5-yl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 40767085
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129152
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130290
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130865
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129804
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129307
N-[(1R)-1-(1-adamantyl)ethyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 8927323
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130660
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130342
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130632
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 46610906

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (CID 9129451) is [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is O=C(Cc1csc(-c2ccsc2)n1)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is AEPSSQUEXKBSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S2/c23-18(21-7-13-3-14(8-21)5-15(4-13)9-21)10-25-19(24)6-17-12-27-20(22-17)16-1-2-26-11-16/h1-2,11-15H,3-10H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 401.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 9129451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).