[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone

C24H26N2O2S — CID 58210709

IUPAC[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCC2C)n1)c1cccc2ccccc12
InChIInChI=1S/C24H26N2O2S/c1-18-9-5-6-16-26(18)24(27)22-14-8-12-20(25-22)17-29(2,28)23-15-7-11-19-10-3-4-13-21(19)23/h3-4,7-8,10-15,18H,2,5-6,9,16-17H2,1H3
InChIKeyXCFMPUJHCUQSBJ-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.52
Rot. Bonds4

About [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone

[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 58210709) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID58210709
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCC2C)n1)c1cccc2ccccc12
InChIInChI=1S/C24H26N2O2S/c1-18-9-5-6-16-26(18)24(27)22-14-8-12-20(25-22)17-29(2,28)23-15-7-11-19-10-3-4-13-21(19)23/h3-4,7-8,10-15,18H,2,5-6,9,16-17H2,1H3
InChIKeyXCFMPUJHCUQSBJ-UHFFFAOYSA-N
XLogP4.52
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone (CID 58210709) is [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone is C=S(=O)(Cc1cccc(C(=O)N2CCCCC2C)n1)c1cccc2ccccc12.
What is the InChIKey of [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is XCFMPUJHCUQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-18-9-5-6-16-26(18)24(27)22-14-8-12-20(25-22)17-29(2,28)23-15-7-11-19-10-3-4-13-21(19)23/h3-4,7-8,10-15,18H,2,5-6,9,16-17H2,1H3.
What are the key properties of [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 406.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).