4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

C20H23N3OS — CID 133115406

IUPAC4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1ccc2oc(CN3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)cc2c1
InChIInChI=1S/C20H23N3OS/c1-2-4-20-16(3-1)7-19(24-20)12-23-9-15-5-6-18(23)11-22(8-15)10-17-13-25-14-21-17/h1-4,7,13-15,18H,5-6,8-12H2/t15-,18+/m1/s1
InChIKeyMLBVFAXTVPLKEE-QAPCUYQASA-N
MW353.49 g/mol
LogP3.99
Rot. Bonds4

About 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (PubChem CID 133115406) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
PubChem CID133115406
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1ccc2oc(CN3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)cc2c1
InChIInChI=1S/C20H23N3OS/c1-2-4-20-16(3-1)7-19(24-20)12-23-9-15-5-6-18(23)11-22(8-15)10-17-13-25-14-21-17/h1-4,7,13-15,18H,5-6,8-12H2/t15-,18+/m1/s1
InChIKeyMLBVFAXTVPLKEE-QAPCUYQASA-N
XLogP3.99
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (CID 133115406) is 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is c1ccc2oc(CN3C[C@@H]4CC[C@H]3CN(Cc3cscn3)C4)cc2c1.
What is the InChIKey of 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The InChIKey is MLBVFAXTVPLKEE-QAPCUYQASA-N. The full InChI is InChI=1S/C20H23N3OS/c1-2-4-20-16(3-1)7-19(24-20)12-23-9-15-5-6-18(23)11-22(8-15)10-17-13-25-14-21-17/h1-4,7,13-15,18H,5-6,8-12H2/t15-,18+/m1/s1.
What are the key properties of 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole has a molecular weight of 353.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 133115406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).