N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide

C21H25N3O2S — CID 155496339

IUPACN-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
SMILESCc1cc(N2C[C@@H]3[C@H](CNC(=O)Cc4cccs4)[C@H]4CC[C@]3(C2)O4)ccn1
InChIInChI=1S/C21H25N3O2S/c1-14-9-15(5-7-22-14)24-12-18-17(19-4-6-21(18,13-24)26-19)11-23-20(25)10-16-3-2-8-27-16/h2-3,5,7-9,17-19H,4,6,10-13H2,1H3,(H,23,25)/t17-,18+,19+,21+/m0/s1
InChIKeyMDIWUXKPZFARKN-QEUVDIPISA-N
MW383.52 g/mol
LogP2.79
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide

N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 155496339) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
PubChem CID155496339
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide
SMILESCc1cc(N2C[C@@H]3[C@H](CNC(=O)Cc4cccs4)[C@H]4CC[C@]3(C2)O4)ccn1
InChIInChI=1S/C21H25N3O2S/c1-14-9-15(5-7-22-14)24-12-18-17(19-4-6-21(18,13-24)26-19)11-23-20(25)10-16-3-2-8-27-16/h2-3,5,7-9,17-19H,4,6,10-13H2,1H3,(H,23,25)/t17-,18+,19+,21+/m0/s1
InChIKeyMDIWUXKPZFARKN-QEUVDIPISA-N
XLogP2.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide (CID 155496339) is N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide is Cc1cc(N2C[C@@H]3[C@H](CNC(=O)Cc4cccs4)[C@H]4CC[C@]3(C2)O4)ccn1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide?
The InChIKey is MDIWUXKPZFARKN-QEUVDIPISA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-9-15(5-7-22-14)24-12-18-17(19-4-6-21(18,13-24)26-19)11-23-20(25)10-16-3-2-8-27-16/h2-3,5,7-9,17-19H,4,6,10-13H2,1H3,(H,23,25)/t17-,18+,19+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide?
N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 383.52 g/mol, XLogP of 2.79, 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-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 155496339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).