(1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

C17H22N2O2S — CID 56740850

IUPAC(1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccsc1-c1nc(CN2[C@@H]3CC[C@H]2CC(O)C3)c(C)o1
InChIInChI=1S/C17H22N2O2S/c1-10-5-6-22-16(10)17-18-15(11(2)21-17)9-19-12-3-4-13(19)8-14(20)7-12/h5-6,12-14,20H,3-4,7-9H2,1-2H3/t12-,13+,14?
InChIKeyWOTWYHKIDMZLCO-PBWFPOADSA-N
MW318.44 g/mol
LogP3.51
Rot. Bonds3

About (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 56740850) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID56740850
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccsc1-c1nc(CN2[C@@H]3CC[C@H]2CC(O)C3)c(C)o1
InChIInChI=1S/C17H22N2O2S/c1-10-5-6-22-16(10)17-18-15(11(2)21-17)9-19-12-3-4-13(19)8-14(20)7-12/h5-6,12-14,20H,3-4,7-9H2,1-2H3/t12-,13+,14?
InChIKeyWOTWYHKIDMZLCO-PBWFPOADSA-N
XLogP3.51
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 56740850) is (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1ccsc1-c1nc(CN2[C@@H]3CC[C@H]2CC(O)C3)c(C)o1.
What is the InChIKey of (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is WOTWYHKIDMZLCO-PBWFPOADSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-10-5-6-22-16(10)17-18-15(11(2)21-17)9-19-12-3-4-13(19)8-14(20)7-12/h5-6,12-14,20H,3-4,7-9H2,1-2H3/t12-,13+,14?.
What are the key properties of (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 318.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 56740850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).