(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C27H31NO4S — CID 16577369

IUPAC(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO4S/c1-31-22-8-6-18(7-9-22)16-32-26(30)23-4-2-3-5-24(23)33-17-25(29)28-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,28,29)
InChIKeyYZJREOAJFNVNIY-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.23
Rot. Bonds8

About (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16577369) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID16577369
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO4S/c1-31-22-8-6-18(7-9-22)16-32-26(30)23-4-2-3-5-24(23)33-17-25(29)28-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,28,29)
InChIKeyYZJREOAJFNVNIY-UHFFFAOYSA-N
XLogP5.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297
(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 55641802
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502187
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383362
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 16577369) is (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is COc1ccc(COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is YZJREOAJFNVNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-31-22-8-6-18(7-9-22)16-32-26(30)23-4-2-3-5-24(23)33-17-25(29)28-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,28,29).
What are the key properties of (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 465.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16577369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).