2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide

C28H34N2O2S — CID 41113839

IUPAC2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
SMILESC[C@H](CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C28H34N2O2S/c1-19(23-7-3-2-4-8-23)17-29-27(32)24-9-5-6-10-25(24)33-18-26(31)30-28-14-20-11-21(15-28)13-22(12-20)16-28/h2-10,19-22H,11-18H2,1H3,(H,29,32)(H,30,31)/t19-,20?,21?,22?,28?/m1/s1
InChIKeyNCLGXEBNHKPAEB-AOXVDABRSA-N
MW462.66 g/mol
LogP5.40
Rot. Bonds8

About 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide (PubChem CID 41113839) 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-[(2S)-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
PubChem CID41113839
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC Name2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide
SMILESC[C@H](CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C28H34N2O2S/c1-19(23-7-3-2-4-8-23)17-29-27(32)24-9-5-6-10-25(24)33-18-26(31)30-28-14-20-11-21(15-28)13-22(12-20)16-28/h2-10,19-22H,11-18H2,1H3,(H,29,32)(H,30,31)/t19-,20?,21?,22?,28?/m1/s1
InChIKeyNCLGXEBNHKPAEB-AOXVDABRSA-N
XLogP5.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.40
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)methyl]benzamide
CID 26365297
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 112762446
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-ethyl-N-(2-methylpropyl)benzamide
CID 112817713
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethylphenyl)benzamide
CID 26909435
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
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-fluorophenyl)methyl]-N-methylbenzamide
CID 55332495
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 16552997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide?
The IUPAC name of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide (CID 41113839) is 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide.
What is the SMILES notation for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide?
The canonical SMILES for 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide is C[C@H](CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide?
The InChIKey is NCLGXEBNHKPAEB-AOXVDABRSA-N. The full InChI is InChI=1S/C28H34N2O2S/c1-19(23-7-3-2-4-8-23)17-29-27(32)24-9-5-6-10-25(24)33-18-26(31)30-28-14-20-11-21(15-28)13-22(12-20)16-28/h2-10,19-22H,11-18H2,1H3,(H,29,32)(H,30,31)/t19-,20?,21?,22?,28?/m1/s1.
What are the key properties of 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide?
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(2S)-2-phenylpropyl]benzamide has a molecular weight of 462.66 g/mol, XLogP of 5.40, 8 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-[(2S)-2-phenylpropyl]benzamide is sourced from PubChem (CID 41113839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).