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

C18H29N3OS — CID 133112395

IUPAC2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
SMILESCCc1nc(CN2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cs1
InChIInChI=1S/C18H29N3OS/c1-2-18-19-15(13-23-18)11-20-9-14-3-4-17(20)12-21(10-14)16-5-7-22-8-6-16/h13-14,16-17H,2-12H2,1H3/t14-,17-/m0/s1
InChIKeyDKCLCFQVLXRURA-YOEHRIQHSA-N
MW335.52 g/mol
LogP2.78
Rot. Bonds4

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

2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole (PubChem CID 133112395) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
PubChem CID133112395
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
SMILESCCc1nc(CN2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cs1
InChIInChI=1S/C18H29N3OS/c1-2-18-19-15(13-23-18)11-20-9-14-3-4-17(20)12-21(10-14)16-5-7-22-8-6-16/h13-14,16-17H,2-12H2,1H3/t14-,17-/m0/s1
InChIKeyDKCLCFQVLXRURA-YOEHRIQHSA-N
XLogP2.78
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole (CID 133112395) is 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole is CCc1nc(CN2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)cs1.
What is the InChIKey of 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
The InChIKey is DKCLCFQVLXRURA-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-2-18-19-15(13-23-18)11-20-9-14-3-4-17(20)12-21(10-14)16-5-7-22-8-6-16/h13-14,16-17H,2-12H2,1H3/t14-,17-/m0/s1.
What are the key properties of 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole?
2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole has a molecular weight of 335.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 133112395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).