[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C23H30N2O4S — CID 16502171

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O4S/c1-25(2)21(27)13-29-22(28)18-5-3-4-6-19(18)30-14-20(26)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,15-17H,7-14H2,1-2H3,(H,24,26)
InChIKeyIKIDJFDXKRWHKT-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.11
Rot. Bonds7

About [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16502171) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID16502171
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O4S/c1-25(2)21(27)13-29-22(28)18-5-3-4-6-19(18)30-14-20(26)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,15-17H,7-14H2,1-2H3,(H,24,26)
InChIKeyIKIDJFDXKRWHKT-UHFFFAOYSA-N
XLogP3.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502187
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502182
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502249
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
CID 112760151
(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 55641802
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
CID 112817713
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 16502171) is [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is CN(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is IKIDJFDXKRWHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-25(2)21(27)13-29-22(28)18-5-3-4-6-19(18)30-14-20(26)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,15-17H,7-14H2,1-2H3,(H,24,26).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 430.57 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16502171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).