2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide

C27H32N2O2S — CID 112760151

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O2S/c1-29(17-19-7-3-2-4-8-19)26(31)23-9-5-6-10-24(23)32-18-25(30)28-27-14-20-11-21(15-27)13-22(12-20)16-27/h2-10,20-22H,11-18H2,1H3,(H,28,30)
InChIKeyQPTSRCKWFCRFNP-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.14
Rot. Bonds7

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

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide (PubChem CID 112760151) 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-benzyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
PubChem CID112760151
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O2S/c1-29(17-19-7-3-2-4-8-19)26(31)23-9-5-6-10-24(23)32-18-25(30)28-27-14-20-11-21(15-27)13-22(12-20)16-27/h2-10,20-22H,11-18H2,1H3,(H,28,30)
InChIKeyQPTSRCKWFCRFNP-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 55332495
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
N-(1-adamantyl)-2-[benzyl(methyl)amino]acetamide
CID 3556406
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 55641802

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide (CID 112760151) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide is CN(Cc1ccccc1)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide?
The InChIKey is QPTSRCKWFCRFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-29(17-19-7-3-2-4-8-19)26(31)23-9-5-6-10-24(23)32-18-25(30)28-27-14-20-11-21(15-27)13-22(12-20)16-27/h2-10,20-22H,11-18H2,1H3,(H,28,30).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide has a molecular weight of 448.63 g/mol, XLogP of 5.14, 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-benzyl-N-methylbenzamide is sourced from PubChem (CID 112760151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).