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

C21H25N3O2S — CID 155505884

IUPACN-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H25N3O2S/c1-14-4-2-5-15(23-14)11-24-12-17-16(18-7-8-21(17,13-24)26-18)10-22-20(25)19-6-3-9-27-19/h2-6,9,16-18H,7-8,10-13H2,1H3,(H,22,25)/t16-,17+,18+,21+/m0/s1
InChIKeyZHTYNRJXXLOSER-XKGFGPFHSA-N
MW383.52 g/mol
LogP2.86
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 155505884) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
PubChem CID155505884
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
SMILESCc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)n1
InChIInChI=1S/C21H25N3O2S/c1-14-4-2-5-15(23-14)11-24-12-17-16(18-7-8-21(17,13-24)26-18)10-22-20(25)19-6-3-9-27-19/h2-6,9,16-18H,7-8,10-13H2,1H3,(H,22,25)/t16-,17+,18+,21+/m0/s1
InChIKeyZHTYNRJXXLOSER-XKGFGPFHSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide (CID 155505884) is N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide is Cc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)n1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZHTYNRJXXLOSER-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-4-2-5-15(23-14)11-24-12-17-16(18-7-8-21(17,13-24)26-18)10-22-20(25)19-6-3-9-27-19/h2-6,9,16-18H,7-8,10-13H2,1H3,(H,22,25)/t16-,17+,18+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide?
N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 2.86, 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-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 155505884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).