2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C14H20N2O2S2 — CID 50954281

IUPAC2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCCSc1nc(CC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cs1
InChIInChI=1S/C14H20N2O2S2/c1-2-19-14-15-9(8-20-14)5-13(18)16-10-3-4-11(16)7-12(17)6-10/h8,10-12,17H,2-7H2,1H3/t10-,11+,12?
InChIKeyZYILBGHAMUGLND-FOSCPWQOSA-N
MW312.46 g/mol
LogP2.31
Rot. Bonds4

About 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 50954281) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID50954281
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCCSc1nc(CC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cs1
InChIInChI=1S/C14H20N2O2S2/c1-2-19-14-15-9(8-20-14)5-13(18)16-10-3-4-11(16)7-12(17)6-10/h8,10-12,17H,2-7H2,1H3/t10-,11+,12?
InChIKeyZYILBGHAMUGLND-FOSCPWQOSA-N
XLogP2.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Related Compounds

1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(2-methyl-1,3-thiazol-4-YL)ethanone
CID 110108501
((2S)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}pyrrolidin-2-yl)methanol
CID 46991058
2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide
CID 50974098
1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-3-(2-ethylsulfanyl-1,3-thiazol-4-yl)propan-1-one
CID 142437299
1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone
CID 142437303
1-[(2S,4S,6R)-2-ethyl-4-hydroxy-6-methylpiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone
CID 142437313
1-(3-Hydroxypiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 43390808
1-(4-Hydroxypiperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 43391842
1-[2-(Hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 43421452
2-[1-[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]acetic acid
CID 54899469
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 55076405
(3S*,4S*)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(4-thiomorpholinyl)-3-pyrrolidinol
CID 56901334

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 50954281) is 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CCSc1nc(CC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cs1.
What is the InChIKey of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is ZYILBGHAMUGLND-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-2-19-14-15-9(8-20-14)5-13(18)16-10-3-4-11(16)7-12(17)6-10/h8,10-12,17H,2-7H2,1H3/t10-,11+,12?.
What are the key properties of 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 312.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 50954281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).