8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one

C22H33N3OS — CID 146252579

IUPAC8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCSN1CCC2(CC1)CC(CCN1CCC(c3ccccc3)CC1)NC2=O
InChIInChI=1S/C22H33N3OS/c1-27-25-15-10-22(11-16-25)17-20(23-21(22)26)9-14-24-12-7-19(8-13-24)18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,23,26)
InChIKeyRRGOMUPAQVPTKM-UHFFFAOYSA-N
MW387.59 g/mol
LogP3.50
Rot. Bonds5

About 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one

8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 146252579) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID146252579
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCSN1CCC2(CC1)CC(CCN1CCC(c3ccccc3)CC1)NC2=O
InChIInChI=1S/C22H33N3OS/c1-27-25-15-10-22(11-16-25)17-20(23-21(22)26)9-14-24-12-7-19(8-13-24)18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,23,26)
InChIKeyRRGOMUPAQVPTKM-UHFFFAOYSA-N
XLogP3.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one (CID 146252579) is 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one is CSN1CCC2(CC1)CC(CCN1CCC(c3ccccc3)CC1)NC2=O.
What is the InChIKey of 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is RRGOMUPAQVPTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-27-25-15-10-22(11-16-25)17-20(23-21(22)26)9-14-24-12-7-19(8-13-24)18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,23,26).
What are the key properties of 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 387.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 146252579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).