2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

C20H24N2O2S — CID 131677497

IUPAC2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESCOc1cccc(CN2CC3(CC(OCc4cccnc4)CS3)C2)c1
InChIInChI=1S/C20H24N2O2S/c1-23-18-6-2-4-16(8-18)11-22-14-20(15-22)9-19(13-25-20)24-12-17-5-3-7-21-10-17/h2-8,10,19H,9,11-15H2,1H3
InChIKeyXCUMYASCOYZSBP-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.37
Rot. Bonds6

About 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane

2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (PubChem CID 131677497) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
PubChem CID131677497
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
SMILESCOc1cccc(CN2CC3(CC(OCc4cccnc4)CS3)C2)c1
InChIInChI=1S/C20H24N2O2S/c1-23-18-6-2-4-16(8-18)11-22-14-20(15-22)9-19(13-25-20)24-12-17-5-3-7-21-10-17/h2-8,10,19H,9,11-15H2,1H3
InChIKeyXCUMYASCOYZSBP-UHFFFAOYSA-N
XLogP3.37
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155862399
2-methyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677285
2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 133140804
(7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124912506
2-(cyclobutylmethyl)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677421
(7R)-N,N-dimethyl-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane-2-sulfonamide
CID 124805254
7-ethoxy-2-(pyridin-3-ylmethyl)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 171694485
2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 131677717
2-cyclopentyloxy-1-[(7R)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124785892
2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131648004
(1-fluorocyclopropyl)-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131692468
2-cyclopentyl-1-[(7S)-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124795660

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane (CID 131677497) is 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is COc1cccc(CN2CC3(CC(OCc4cccnc4)CS3)C2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
The InChIKey is XCUMYASCOYZSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-23-18-6-2-4-16(8-18)11-22-14-20(15-22)9-19(13-25-20)24-12-17-5-3-7-21-10-17/h2-8,10,19H,9,11-15H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane?
2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane has a molecular weight of 356.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 131677497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).