2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide

C28H34N2O2S — CID 112762446

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N2O2S/c1-18-7-3-4-8-23(18)19(2)29-27(32)24-9-5-6-10-25(24)33-17-26(31)30-28-14-20-11-21(15-28)13-22(12-20)16-28/h3-10,19-22H,11-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNBQGKVZLMBOTSN-UHFFFAOYSA-N
MW462.66 g/mol
LogP5.66
Rot. Bonds7

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide (PubChem CID 112762446) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
PubChem CID112762446
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
SMILESCc1ccccc1C(C)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H34N2O2S/c1-18-7-3-4-8-23(18)19(2)29-27(32)24-9-5-6-10-25(24)33-17-26(31)30-28-14-20-11-21(15-28)13-22(12-20)16-28/h3-10,19-22H,11-17H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNBQGKVZLMBOTSN-UHFFFAOYSA-N
XLogP5.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.66
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-[(2S)-2-phenylpropyl]benzamide
CID 41113839
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
CID 112817713
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297
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-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
CID 112760151
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383362
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 26198862

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide (CID 112762446) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide is Cc1ccccc1C(C)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide?
The InChIKey is NBQGKVZLMBOTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2S/c1-18-7-3-4-8-23(18)19(2)29-27(32)24-9-5-6-10-25(24)33-17-26(31)30-28-14-20-11-21(15-28)13-22(12-20)16-28/h3-10,19-22H,11-17H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide has a molecular weight of 462.66 g/mol, XLogP of 5.66, 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-[1-(2-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 112762446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).