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

C25H36N2O2S — CID 112817713

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
SMILESCCN(CC(C)C)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N2O2S/c1-4-27(15-17(2)3)24(29)21-7-5-6-8-22(21)30-16-23(28)26-25-12-18-9-19(13-25)11-20(10-18)14-25/h5-8,17-20H,4,9-16H2,1-3H3,(H,26,28)
InChIKeyQAJOJAYAKBBGRG-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.98
Rot. Bonds8

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

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide (PubChem CID 112817713) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
PubChem CID112817713
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
SMILESCCN(CC(C)C)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36N2O2S/c1-4-27(15-17(2)3)24(29)21-7-5-6-8-22(21)30-16-23(28)26-25-12-18-9-19(13-25)11-20(10-18)14-25/h5-8,17-20H,4,9-16H2,1-3H3,(H,26,28)
InChIKeyQAJOJAYAKBBGRG-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide (CID 112817713) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide is CCN(CC(C)C)C(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide?
The InChIKey is QAJOJAYAKBBGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-4-27(15-17(2)3)24(29)21-7-5-6-8-22(21)30-16-23(28)26-25-12-18-9-19(13-25)11-20(10-18)14-25/h5-8,17-20H,4,9-16H2,1-3H3,(H,26,28).
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide has a molecular weight of 428.64 g/mol, XLogP of 4.98, 8 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-ethyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 112817713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).