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

C17H22N2O3S2 — CID 155507898

IUPACN-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
SMILESCSCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccsc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C17H22N2O3S2/c1-23-9-15(20)19-7-13-12(14-2-4-17(13,10-19)22-14)6-18-16(21)11-3-5-24-8-11/h3,5,8,12-14H,2,4,6-7,9-10H2,1H3,(H,18,21)/t12-,13+,14+,17+/m0/s1
InChIKeyPCUUUIUDXYLCPV-ZOMKSWQUSA-N
MW366.51 g/mol
LogP1.85
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide (PubChem CID 155507898) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
PubChem CID155507898
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
SMILESCSCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccsc3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C17H22N2O3S2/c1-23-9-15(20)19-7-13-12(14-2-4-17(13,10-19)22-14)6-18-16(21)11-3-5-24-8-11/h3,5,8,12-14H,2,4,6-7,9-10H2,1H3,(H,18,21)/t12-,13+,14+,17+/m0/s1
InChIKeyPCUUUIUDXYLCPV-ZOMKSWQUSA-N
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide (CID 155507898) is N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide is CSCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccsc3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide?
The InChIKey is PCUUUIUDXYLCPV-ZOMKSWQUSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-23-9-15(20)19-7-13-12(14-2-4-17(13,10-19)22-14)6-18-16(21)11-3-5-24-8-11/h3,5,8,12-14H,2,4,6-7,9-10H2,1H3,(H,18,21)/t12-,13+,14+,17+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 1.85, 5 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-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 155507898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).