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

C20H32N2O3S — CID 155502458

IUPACN-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC[C@H]1[C@H]2CN(C(=O)C3CCCCCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H32N2O3S/c1-26-12-18(23)21-10-15-16-11-22(13-20(16)9-8-17(15)25-20)19(24)14-6-4-2-3-5-7-14/h14-17H,2-13H2,1H3,(H,21,23)/t15-,16+,17+,20+/m0/s1
InChIKeyFHLXULICHDPAFE-TVKQPGBESA-N
MW380.55 g/mol
LogP2.44
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide (PubChem CID 155502458) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide
PubChem CID155502458
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC[C@H]1[C@H]2CN(C(=O)C3CCCCCC3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H32N2O3S/c1-26-12-18(23)21-10-15-16-11-22(13-20(16)9-8-17(15)25-20)19(24)14-6-4-2-3-5-7-14/h14-17H,2-13H2,1H3,(H,21,23)/t15-,16+,17+,20+/m0/s1
InChIKeyFHLXULICHDPAFE-TVKQPGBESA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-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-(cycloheptanecarbonyl)-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-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide (CID 155502458) is N-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-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-(cycloheptanecarbonyl)-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-(cycloheptanecarbonyl)-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(C(=O)C3CCCCCC3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide?
The InChIKey is FHLXULICHDPAFE-TVKQPGBESA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-26-12-18(23)21-10-15-16-11-22(13-20(16)9-8-17(15)25-20)19(24)14-6-4-2-3-5-7-14/h14-17H,2-13H2,1H3,(H,21,23)/t15-,16+,17+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide?
N-[[(1S,5S,6R,7R)-3-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide has a molecular weight of 380.55 g/mol, XLogP of 2.44, 5 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-(cycloheptanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 155502458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).