8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane

C19H26F2N2O2S — CID 170119547

IUPAC8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCc1cc(F)c(SN2CCC3(CC2)CC(N2CCOCC2)CO3)c(F)c1
InChIInChI=1S/C19H26F2N2O2S/c1-14-10-16(20)18(17(21)11-14)26-23-4-2-19(3-5-23)12-15(13-25-19)22-6-8-24-9-7-22/h10-11,15H,2-9,12-13H2,1H3
InChIKeyYQBQOHSPTLVYAA-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.24
Rot. Bonds3

About 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane

8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane (PubChem CID 170119547) has the molecular formula C19H26F2N2O2S and a molecular weight of 384.49 g/mol. Its IUPAC name is 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
PubChem CID170119547
Molecular FormulaC19H26F2N2O2S
Molecular Weight384.49 g/mol
Exact Mass384.17
IUPAC Name8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCc1cc(F)c(SN2CCC3(CC2)CC(N2CCOCC2)CO3)c(F)c1
InChIInChI=1S/C19H26F2N2O2S/c1-14-10-16(20)18(17(21)11-14)26-23-4-2-19(3-5-23)12-15(13-25-19)22-6-8-24-9-7-22/h10-11,15H,2-9,12-13H2,1H3
InChIKeyYQBQOHSPTLVYAA-UHFFFAOYSA-N
XLogP3.24
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2,5-difluorophenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 170119558
(3R)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385579
1-[8-(2-chloro-4-methylphenyl)sulfanyl-1-oxa-8-azaspiro[4.5]decan-3-yl]-3-methylazetidin-3-ol
CID 170120143
(4-fluorophenyl)-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 131659617
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
4-[8-(2,5-dimethylpyrazol-3-yl)sulfanyl-8-azaspiro[4.5]decan-3-yl]morpholine
CID 170119577
(1-methylpyrrol-2-yl)-[(3S)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385582
(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97450591
7-morpholin-4-yl-3-(2,4,6-trimethylphenyl)sulfonyl-5-oxa-2-azaspiro[3.4]octane
CID 176889745
8-(2-chloro-4-methylphenyl)sulfanyl-N-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 170120146
8-[3-cyclobutyl-1-(4-fluorophenyl)pyrazol-4-yl]-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 138707965
(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385574

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane (CID 170119547) is 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane is Cc1cc(F)c(SN2CCC3(CC2)CC(N2CCOCC2)CO3)c(F)c1.
What is the InChIKey of 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is YQBQOHSPTLVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O2S/c1-14-10-16(20)18(17(21)11-14)26-23-4-2-19(3-5-23)12-15(13-25-19)22-6-8-24-9-7-22/h10-11,15H,2-9,12-13H2,1H3.
What are the key properties of 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane?
8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 384.49 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-4-methylphenyl)sulfanyl-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 170119547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).