(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

C21H29NO3S — CID 131640358

IUPAC(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCCc1ccc(C(=O)N2CC3(CC(OCC4CCOCC4)CS3)C2)cc1
InChIInChI=1S/C21H29NO3S/c1-2-16-3-5-18(6-4-16)20(23)22-14-21(15-22)11-19(13-26-21)25-12-17-7-9-24-10-8-17/h3-6,17,19H,2,7-15H2,1H3
InChIKeyBUIOUTSKBRZIIC-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.39
Rot. Bonds5

About (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone

(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 131640358) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID131640358
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCCc1ccc(C(=O)N2CC3(CC(OCC4CCOCC4)CS3)C2)cc1
InChIInChI=1S/C21H29NO3S/c1-2-16-3-5-18(6-4-16)20(23)22-14-21(15-22)11-19(13-26-21)25-12-17-7-9-24-10-8-17/h3-6,17,19H,2,7-15H2,1H3
InChIKeyBUIOUTSKBRZIIC-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone with MolForge

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Related Compounds

[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-4-ylmethanone
CID 131662707
(5-methylfuran-2-yl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131648180
(3,5-dimethylphenyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124796560
(3-fluorophenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131677662
2-(4-methylphenyl)-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792912
(3-methyl-1,2-oxazol-5-yl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124913052
(2-methoxy-3-pyridinyl)-[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124791148
(2-methoxy-3-pyridinyl)-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 124791149
N,N-dimethyl-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-carboxamide
CID 131647599
[(7S)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124796712
2-ethoxy-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692247
2-methoxy-1-[(7R)-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792404

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone (CID 131640358) is (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is CCc1ccc(C(=O)N2CC3(CC(OCC4CCOCC4)CS3)C2)cc1.
What is the InChIKey of (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is BUIOUTSKBRZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-2-16-3-5-18(6-4-16)20(23)22-14-21(15-22)11-19(13-26-21)25-12-17-7-9-24-10-8-17/h3-6,17,19H,2,7-15H2,1H3.
What are the key properties of (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone?
(4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 375.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 131640358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).