2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

C21H29NO3S — CID 124792912

IUPAC2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCc1ccc(CC(=O)N2CC3(C[C@@H](OCC4CCOCC4)CS3)C2)cc1
InChIInChI=1S/C21H29NO3S/c1-16-2-4-17(5-3-16)10-20(23)22-14-21(15-22)11-19(13-26-21)25-12-18-6-8-24-9-7-18/h2-5,18-19H,6-15H2,1H3/t19-/m1/s1
InChIKeyDBQXTMBCDOLCPQ-LJQANCHMSA-N
MW375.53 g/mol
LogP3.07
Rot. Bonds5

About 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 124792912) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID124792912
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCc1ccc(CC(=O)N2CC3(C[C@@H](OCC4CCOCC4)CS3)C2)cc1
InChIInChI=1S/C21H29NO3S/c1-16-2-4-17(5-3-16)10-20(23)22-14-21(15-22)11-19(13-26-21)25-12-18-6-8-24-9-7-18/h2-5,18-19H,6-15H2,1H3/t19-/m1/s1
InChIKeyDBQXTMBCDOLCPQ-LJQANCHMSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone with MolForge

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Related Compounds

2-(4-methylphenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124796344
(5-methylfuran-2-yl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131648180
2-(2-fluorophenyl)-1-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124794031
2-(cyclohexen-1-yl)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131663393
(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131640358
2-methoxy-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792404
2-ethoxy-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692247
(3-methyl-1,2-oxazol-5-yl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124913052
N,N-dimethyl-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carboxamide
CID 131647599
[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-2-pyridin-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155863041
2-[(4-chlorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677540

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (CID 124792912) is 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is Cc1ccc(CC(=O)N2CC3(C[C@@H](OCC4CCOCC4)CS3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is DBQXTMBCDOLCPQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-16-2-4-17(5-3-16)10-20(23)22-14-21(15-22)11-19(13-26-21)25-12-18-6-8-24-9-7-18/h2-5,18-19H,6-15H2,1H3/t19-/m1/s1.
What are the key properties of 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 375.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 124792912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).