N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide

C21H26N2O2S — CID 7464685

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1nc2ccccc2o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O2S/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)22-19(24)12-26-20-23-17-4-2-3-5-18(17)25-20/h2-5,13-16H,6-12H2,1H3,(H,22,24)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyDXLORCQEJJGCIG-BUBBNXEVSA-N
MW370.52 g/mol
LogP4.64
Rot. Bonds5

About N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide (PubChem CID 7464685) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
PubChem CID7464685
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1nc2ccccc2o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O2S/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)22-19(24)12-26-20-23-17-4-2-3-5-18(17)25-20/h2-5,13-16H,6-12H2,1H3,(H,22,24)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyDXLORCQEJJGCIG-BUBBNXEVSA-N
XLogP4.64
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantylcarbamoyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 4811630
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836298
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
N-[(1S)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558331
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716324
N-[(1R)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558332
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide (CID 7464685) is N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide is C[C@@H](NC(=O)CSc1nc2ccccc2o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The InChIKey is DXLORCQEJJGCIG-BUBBNXEVSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)22-19(24)12-26-20-23-17-4-2-3-5-18(17)25-20/h2-5,13-16H,6-12H2,1H3,(H,22,24)/t13-,14?,15?,16?,21?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide has a molecular weight of 370.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 7464685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).