2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide

C26H30N2O2S — CID 5243886

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide
SMILESO=C(CSc1ccccc1C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30N2O2S/c29-24(28-26-13-19-10-20(14-26)12-21(11-19)15-26)17-31-23-9-5-4-8-22(23)25(30)27-16-18-6-2-1-3-7-18/h1-9,19-21H,10-17H2,(H,27,30)(H,28,29)
InChIKeyGHAKOAFIOJUDAL-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.79
Rot. Bonds7

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide (PubChem CID 5243886) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide
PubChem CID5243886
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide
SMILESO=C(CSc1ccccc1C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30N2O2S/c29-24(28-26-13-19-10-20(14-26)12-21(11-19)15-26)17-31-23-9-5-4-8-22(23)25(30)27-16-18-6-2-1-3-7-18/h1-9,19-21H,10-17H2,(H,27,30)(H,28,29)
InChIKeyGHAKOAFIOJUDAL-UHFFFAOYSA-N
XLogP4.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 4875293
2-(benzylthio)-N-ethylbenzamide
CID 894590
2-(ethylthio)-N-(2-phenylethyl)benzamide
CID 971228
Benzamide, N-[2-(phenylthio)ethyl]-
CID 2282924
2-methylsulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 2975592
3-methyl-N-(6-methyl-4-oxo-3,4-dihydro-2H-thiochromen-3-yl)benzenecarboxamide
CID 3416951
N-benzyl-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzamide
CID 3989718
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 4370954
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(3-methylbutyl)benzamide
CID 4785965
N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide
CID 4883034
N-(cyclohexylmethyl)-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzamide
CID 4883700
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzoylpiperazin-1-yl)butanamide
CID 14879772

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide (CID 5243886) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide is O=C(CSc1ccccc1C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide?
The InChIKey is GHAKOAFIOJUDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c29-24(28-26-13-19-10-20(14-26)12-21(11-19)15-26)17-31-23-9-5-4-8-22(23)25(30)27-16-18-6-2-1-3-7-18/h1-9,19-21H,10-17H2,(H,27,30)(H,28,29).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide has a molecular weight of 434.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide is sourced from PubChem (CID 5243886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).