8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane

C20H34N4O2S — CID 170120413

IUPAC8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCCOCC1CCN(C2COC3(CCN(Sc4cc(C)nn4C)CC3)C2)C1
InChIInChI=1S/C20H34N4O2S/c1-4-25-14-17-5-8-23(13-17)18-12-20(26-15-18)6-9-24(10-7-20)27-19-11-16(2)21-22(19)3/h11,17-18H,4-10,12-15H2,1-3H3
InChIKeyIVEGAKFATZVWME-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.72
Rot. Bonds6

About 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane

8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 170120413) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID170120413
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESCCOCC1CCN(C2COC3(CCN(Sc4cc(C)nn4C)CC3)C2)C1
InChIInChI=1S/C20H34N4O2S/c1-4-25-14-17-5-8-23(13-17)18-12-20(26-15-18)6-9-24(10-7-20)27-19-11-16(2)21-22(19)3/h11,17-18H,4-10,12-15H2,1-3H3
InChIKeyIVEGAKFATZVWME-UHFFFAOYSA-N
XLogP2.72
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[8-(2,5-dimethylpyrazol-3-yl)sulfanyl-8-azaspiro[4.5]decan-3-yl]morpholine
CID 170119577
8-[(4,6-dimethyl-3-pyridinyl)sulfanyl]-3-(2-oxa-7-azaspiro[4.4]nonan-7-yl)-1-oxa-8-azaspiro[4.5]decane
CID 170119738
8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119547
1-(5-oxaspiro[3.4]octan-7-yl)pyrrolidin-3-amine
CID 164651183
(3R)-3-(ethoxymethyl)-1-methylpyrrolidine
CID 58134293
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-N-(2-oxaspiro[3.3]heptan-6-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 169144072
1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
CID 170120143
6-[8-[3-(difluoromethyl)-1-methylpyrazol-5-yl]sulfanyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 170121314
8-(2,5-difluorophenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119558
4-chloro-6-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 129471026
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 134074005

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane (CID 170120413) is 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane is CCOCC1CCN(C2COC3(CCN(Sc4cc(C)nn4C)CC3)C2)C1.
What is the InChIKey of 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is IVEGAKFATZVWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-4-25-14-17-5-8-23(13-17)18-12-20(26-15-18)6-9-24(10-7-20)27-19-11-16(2)21-22(19)3/h11,17-18H,4-10,12-15H2,1-3H3.
What are the key properties of 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane?
8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 394.59 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-[3-(ethoxymethyl)pyrrolidin-1-yl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 170120413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).