[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone

C22H25NO3S — CID 24725361

IUPAC[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2ccccc2CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H25NO3S/c1-27-19-8-6-17(7-9-19)21(24)20-5-3-2-4-18(20)16-23-12-10-22(11-13-23)25-14-15-26-22/h2-9H,10-16H2,1H3
InChIKeyHUKLBGMFOQOECT-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.98
Rot. Bonds5

About [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone

[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone (PubChem CID 24725361) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
PubChem CID24725361
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2ccccc2CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H25NO3S/c1-27-19-8-6-17(7-9-19)21(24)20-5-3-2-4-18(20)16-23-12-10-22(11-13-23)25-14-15-26-22/h2-9H,10-16H2,1H3
InChIKeyHUKLBGMFOQOECT-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone (CID 24725361) is [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)c2ccccc2CN2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is HUKLBGMFOQOECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-27-19-8-6-17(7-9-19)21(24)20-5-3-2-4-18(20)16-23-12-10-22(11-13-23)25-14-15-26-22/h2-9H,10-16H2,1H3.
What are the key properties of [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone?
[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 383.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 24725361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).