5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole

C18H23N3OS — CID 155556837

IUPAC5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2ncc(CN3CC[C@@H]4CC[C@H](C3)N4)s2)c1
InChIInChI=1S/C18H23N3OS/c1-22-16-4-2-3-13(9-16)18-19-10-17(23-18)12-21-8-7-14-5-6-15(11-21)20-14/h2-4,9-10,14-15,20H,5-8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyZZXGZZPPPXCXRY-LSDHHAIUSA-N
MW329.47 g/mol
LogP3.14
Rot. Bonds4

About 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole

5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole (PubChem CID 155556837) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole
PubChem CID155556837
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole
SMILESCOc1cccc(-c2ncc(CN3CC[C@@H]4CC[C@H](C3)N4)s2)c1
InChIInChI=1S/C18H23N3OS/c1-22-16-4-2-3-13(9-16)18-19-10-17(23-18)12-21-8-7-14-5-6-15(11-21)20-14/h2-4,9-10,14-15,20H,5-8,11-12H2,1H3/t14-,15+/m0/s1
InChIKeyZZXGZZPPPXCXRY-LSDHHAIUSA-N
XLogP3.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole (CID 155556837) is 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole is COc1cccc(-c2ncc(CN3CC[C@@H]4CC[C@H](C3)N4)s2)c1.
What is the InChIKey of 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole?
The InChIKey is ZZXGZZPPPXCXRY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-22-16-4-2-3-13(9-16)18-19-10-17(23-18)12-21-8-7-14-5-6-15(11-21)20-14/h2-4,9-10,14-15,20H,5-8,11-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole?
5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole has a molecular weight of 329.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-2-(3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 155556837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).