2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide

C27H31FN2O2S — CID 55332495

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31FN2O2S/c1-30(16-18-6-8-22(28)9-7-18)26(32)23-4-2-3-5-24(23)33-17-25(31)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,29,31)
InChIKeyPYTGTNQWNMYVJM-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.28
Rot. Bonds7

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide (PubChem CID 55332495) has the molecular formula C27H31FN2O2S and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
PubChem CID55332495
Molecular FormulaC27H31FN2O2S
Molecular Weight466.62 g/mol
Exact Mass466.21
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(F)cc1)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31FN2O2S/c1-30(16-18-6-8-22(28)9-7-18)26(32)23-4-2-3-5-24(23)33-17-25(31)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,29,31)
InChIKeyPYTGTNQWNMYVJM-UHFFFAOYSA-N
XLogP5.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
CID 112760151
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
CID 112817713
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
CID 41113839
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997
N-(1-adamantyl)-2-[benzyl(methyl)amino]acetamide
CID 3556406
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502187

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide (CID 55332495) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide is CN(Cc1ccc(F)cc1)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
The InChIKey is PYTGTNQWNMYVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O2S/c1-30(16-18-6-8-22(28)9-7-18)26(32)23-4-2-3-5-24(23)33-17-25(31)29-27-13-19-10-20(14-27)12-21(11-19)15-27/h2-9,19-21H,10-17H2,1H3,(H,29,31).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide has a molecular weight of 466.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 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-[(4-fluorophenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 55332495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).