N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

C23H31NO3S — CID 7976587

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1ccc2c(c1)OCCCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO3S/c1-15(23-11-16-7-17(12-23)9-18(8-16)13-23)24-22(25)14-28-19-3-4-20-21(10-19)27-6-2-5-26-20/h3-4,10,15-18H,2,5-9,11-14H2,1H3,(H,24,25)/t15-,16?,17?,18?,23?/m1/s1
InChIKeyLSVXTEATIAIZJC-LRYXAPPNSA-N
MW401.57 g/mol
LogP4.66
Rot. Bonds5

About N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (PubChem CID 7976587) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
PubChem CID7976587
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESC[C@@H](NC(=O)CSc1ccc2c(c1)OCCCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO3S/c1-15(23-11-16-7-17(12-23)9-18(8-16)13-23)24-22(25)14-28-19-3-4-20-21(10-19)27-6-2-5-26-20/h3-4,10,15-18H,2,5-9,11-14H2,1H3,(H,24,25)/t15-,16?,17?,18?,23?/m1/s1
InChIKeyLSVXTEATIAIZJC-LRYXAPPNSA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737036
N-[(1S)-1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484677
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 25345351
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976701
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 5152253
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652551
2-(1-adamantylsulfanyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 8513505
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8886341

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (CID 7976587) is N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is C[C@@H](NC(=O)CSc1ccc2c(c1)OCCCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The InChIKey is LSVXTEATIAIZJC-LRYXAPPNSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-15(23-11-16-7-17(12-23)9-18(8-16)13-23)24-22(25)14-28-19-3-4-20-21(10-19)27-6-2-5-26-20/h3-4,10,15-18H,2,5-9,11-14H2,1H3,(H,24,25)/t15-,16?,17?,18?,23?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide has a molecular weight of 401.57 g/mol, XLogP of 4.66, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is sourced from PubChem (CID 7976587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).