N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

C26H30N2O2S — CID 55334827

IUPACN-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H30N2O2S/c1-17-6-8-21(9-7-17)27-24(29)16-31-23-5-3-2-4-22(23)25(30)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,18-20H,10-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyLOBZONARZBGNHE-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.42
Rot. Bonds6

About N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide

N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 55334827) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID55334827
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC NameN-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H30N2O2S/c1-17-6-8-21(9-7-17)27-24(29)16-31-23-5-3-2-4-22(23)25(30)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,18-20H,10-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyLOBZONARZBGNHE-UHFFFAOYSA-N
XLogP5.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 40834655
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 26198862
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383362
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinoxalin-6-ylbenzamide
CID 112845760

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide (CID 55334827) is N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is LOBZONARZBGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-17-6-8-21(9-7-17)27-24(29)16-31-23-5-3-2-4-22(23)25(30)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,18-20H,10-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide?
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 434.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 55334827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).