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

C21H36N2O2S — CID 154818603

IUPACN-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC[C@H]1[C@H]2CN(CCC3CCCCCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H36N2O2S/c1-26-14-20(24)22-12-17-18-13-23(15-21(18)10-8-19(17)25-21)11-9-16-6-4-2-3-5-7-16/h16-19H,2-15H2,1H3,(H,22,24)/t17-,18+,19+,21+/m0/s1
InChIKeyJDDGYWQLPXEQAK-QEUVDIPISA-N
MW380.60 g/mol
LogP3.31
Rot. Bonds7

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

N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide (PubChem CID 154818603) has the molecular formula C21H36N2O2S and a molecular weight of 380.60 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide
PubChem CID154818603
Molecular FormulaC21H36N2O2S
Molecular Weight380.60 g/mol
Exact Mass380.25
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC[C@H]1[C@H]2CN(CCC3CCCCCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H36N2O2S/c1-26-14-20(24)22-12-17-18-13-23(15-21(18)10-8-19(17)25-21)11-9-16-6-4-2-3-5-7-16/h16-19H,2-15H2,1H3,(H,22,24)/t17-,18+,19+,21+/m0/s1
InChIKeyJDDGYWQLPXEQAK-QEUVDIPISA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide (CID 154818603) is N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide is CSCC(=O)NC[C@H]1[C@H]2CN(CCC3CCCCCC3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide?
The InChIKey is JDDGYWQLPXEQAK-QEUVDIPISA-N. The full InChI is InChI=1S/C21H36N2O2S/c1-26-14-20(24)22-12-17-18-13-23(15-21(18)10-8-19(17)25-21)11-9-16-6-4-2-3-5-7-16/h16-19H,2-15H2,1H3,(H,22,24)/t17-,18+,19+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide?
N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide has a molecular weight of 380.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-cycloheptylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 154818603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).