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

C19H26N2O4S — CID 155492887

IUPACN-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
SMILESCCCSCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccoc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H26N2O4S/c1-2-7-26-11-17(22)21-9-15-14(16-3-5-19(15,12-21)25-16)8-20-18(23)13-4-6-24-10-13/h4,6,10,14-16H,2-3,5,7-9,11-12H2,1H3,(H,20,23)/t14-,15+,16+,19+/m0/s1
InChIKeyNAPOTUQJLABTFC-WFXMFSGNSA-N
MW378.49 g/mol
LogP2.16
Rot. Bonds7

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

N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide (PubChem CID 155492887) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
PubChem CID155492887
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
SMILESCCCSCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccoc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C19H26N2O4S/c1-2-7-26-11-17(22)21-9-15-14(16-3-5-19(15,12-21)25-16)8-20-18(23)13-4-6-24-10-13/h4,6,10,14-16H,2-3,5,7-9,11-12H2,1H3,(H,20,23)/t14-,15+,16+,19+/m0/s1
InChIKeyNAPOTUQJLABTFC-WFXMFSGNSA-N
XLogP2.16
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide (CID 155492887) is N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide is CCCSCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccoc3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
The InChIKey is NAPOTUQJLABTFC-WFXMFSGNSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-2-7-26-11-17(22)21-9-15-14(16-3-5-19(15,12-21)25-16)8-20-18(23)13-4-6-24-10-13/h4,6,10,14-16H,2-3,5,7-9,11-12H2,1H3,(H,20,23)/t14-,15+,16+,19+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide has a molecular weight of 378.49 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-propylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide is sourced from PubChem (CID 155492887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).