N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid

C20H28N2O4S — CID 155939415

IUPACN-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
SMILESCSCC(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H26N2O2S.CH2O2/c1-24-12-18(22)20-9-15-16-11-21(10-14-5-3-2-4-6-14)13-19(16)8-7-17(15)23-19;2-1-3/h2-6,15-17H,7-13H2,1H3,(H,20,22);1H,(H,2,3)/t15-,16+,17+,19+;/m0./s1
InChIKeyVMSKMCOKWOTEBD-UVHBEQOXSA-N
MW392.52 g/mol
LogP1.85
Rot. Bonds6

About N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid

N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid (PubChem CID 155939415) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
PubChem CID155939415
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
SMILESCSCC(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H26N2O2S.CH2O2/c1-24-12-18(22)20-9-15-16-11-21(10-14-5-3-2-4-6-14)13-19(16)8-7-17(15)23-19;2-1-3/h2-6,15-17H,7-13H2,1H3,(H,20,22);1H,(H,2,3)/t15-,16+,17+,19+;/m0./s1
InChIKeyVMSKMCOKWOTEBD-UVHBEQOXSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid with MolForge

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Related Compounds

4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284
2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
CID 155940485
N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide
CID 154819241
N-[[(1S,5S,6R,7R)-3-[(4-chlorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 155494110
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463
N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155917324
N-[[(1S,5S,6R,7R)-3-[(3,4-dimethylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide;formic acid
CID 155940572
formic acid;4-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
CID 155939571
N-[[(1S,5S,6R,7R)-3-[(4-methoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-phenylacetamide
CID 154823464
N-[[(1S,5S,6R,7R)-3-[[4-(5-methylfuran-2-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 155492252
2-cyclopropyl-N-[[(1S,5S,6R,7R)-3-[(4-fluoro-3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 154817906

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid (CID 155939415) is N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid is CSCC(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid?
The InChIKey is VMSKMCOKWOTEBD-UVHBEQOXSA-N. The full InChI is InChI=1S/C19H26N2O2S.CH2O2/c1-24-12-18(22)20-9-15-16-11-21(10-14-5-3-2-4-6-14)13-19(16)8-7-17(15)23-19;2-1-3/h2-6,15-17H,7-13H2,1H3,(H,20,22);1H,(H,2,3)/t15-,16+,17+,19+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid?
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid has a molecular weight of 392.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid is sourced from PubChem (CID 155939415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).