[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate

C20H25NO3S — CID 5056388

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H25NO3S/c1-25-17-4-2-3-16(8-17)21-18(22)12-24-19(23)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,22)
InChIKeyUVHHQIZOAODUNO-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.11
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 5056388) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID5056388
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H25NO3S/c1-25-17-4-2-3-16(8-17)21-18(22)12-24-19(23)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,22)
InChIKeyUVHHQIZOAODUNO-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
2-(1-adamantyl)-N-(3-methylsulfanylphenyl)acetamide
CID 7734007
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4526537
[2-(3-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470795
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 23738204
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321
[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5008790
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 23990804
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 5056388) is [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate is CSc1cccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is UVHHQIZOAODUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-25-17-4-2-3-16(8-17)21-18(22)12-24-19(23)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,8,13-15H,5-7,9-12H2,1H3,(H,21,22).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 5056388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).