2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide

C27H32N2O2S — CID 26409410

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H32N2O2S/c1-17-7-18(2)9-22(8-17)28-26(31)23-5-3-4-6-24(23)32-16-25(30)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h3-9,19-21H,10-16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyQLIHNEOKTBJRAW-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.73
Rot. Bonds6

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide (PubChem CID 26409410) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
PubChem CID26409410
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
SMILESCc1cc(C)cc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H32N2O2S/c1-17-7-18(2)9-22(8-17)28-26(31)23-5-3-4-6-24(23)32-16-25(30)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h3-9,19-21H,10-16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyQLIHNEOKTBJRAW-UHFFFAOYSA-N
XLogP5.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 26198862
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
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
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3-imidazol-1-ylphenyl)benzamide
CID 112828637
methyl 2-[[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55383362
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-methoxyphenyl)methyl]benzamide
CID 26365297
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
CID 112760151

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide (CID 26409410) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide is Cc1cc(C)cc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide?
The InChIKey is QLIHNEOKTBJRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-17-7-18(2)9-22(8-17)28-26(31)23-5-3-4-6-24(23)32-16-25(30)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h3-9,19-21H,10-16H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide has a molecular weight of 448.63 g/mol, XLogP of 5.73, 6 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-(3,5-dimethylphenyl)benzamide is sourced from PubChem (CID 26409410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).