N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide

C25H25N3O3S — CID 59577638

IUPACN-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
SMILESCC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1coc2cc(Oc3nc4ccccc4s3)ccc12
InChIInChI=1S/C25H25N3O3S/c1-15(29)26-17-10-18-6-7-19(11-17)28(18)13-16-14-30-23-12-20(8-9-21(16)23)31-25-27-22-4-2-3-5-24(22)32-25/h2-5,8-9,12,14,17-19H,6-7,10-11,13H2,1H3,(H,26,29)/t17?,18-,19+
InChIKeyZGEXFOWVDRWKQA-YQQQUEKLSA-N
MW447.56 g/mol
LogP5.47
Rot. Bonds5

About N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide

N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide (PubChem CID 59577638) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
PubChem CID59577638
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
SMILESCC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1coc2cc(Oc3nc4ccccc4s3)ccc12
InChIInChI=1S/C25H25N3O3S/c1-15(29)26-17-10-18-6-7-19(11-17)28(18)13-16-14-30-23-12-20(8-9-21(16)23)31-25-27-22-4-2-3-5-24(22)32-25/h2-5,8-9,12,14,17-19H,6-7,10-11,13H2,1H3,(H,26,29)/t17?,18-,19+
InChIKeyZGEXFOWVDRWKQA-YQQQUEKLSA-N
XLogP5.47
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide?
The IUPAC name of N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide (CID 59577638) is N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide.
What is the SMILES notation for N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide?
The canonical SMILES for N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide is CC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1coc2cc(Oc3nc4ccccc4s3)ccc12.
What is the InChIKey of N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide?
The InChIKey is ZGEXFOWVDRWKQA-YQQQUEKLSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15(29)26-17-10-18-6-7-19(11-17)28(18)13-16-14-30-23-12-20(8-9-21(16)23)31-25-27-22-4-2-3-5-24(22)32-25/h2-5,8-9,12,14,17-19H,6-7,10-11,13H2,1H3,(H,26,29)/t17?,18-,19+.
What are the key properties of N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide?
N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-[[6-(1,3-benzothiazol-2-yloxy)-1-benzofuran-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide is sourced from PubChem (CID 59577638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).