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

C25H28N2O2S — CID 58210793

IUPACazocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCCCC2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H28N2O2S/c1-30(29,24-16-9-12-20-11-5-6-14-22(20)24)19-21-13-10-15-23(26-21)25(28)27-17-7-3-2-4-8-18-27/h5-6,9-16H,1-4,7-8,17-19H2
InChIKeyNRTGCWWMOQETLK-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.92
Rot. Bonds4

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

azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone (PubChem CID 58210793) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
PubChem CID58210793
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Nameazocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCCCC2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H28N2O2S/c1-30(29,24-16-9-12-20-11-5-6-14-22(20)24)19-21-13-10-15-23(26-21)25(28)27-17-7-3-2-4-8-18-27/h5-6,9-16H,1-4,7-8,17-19H2
InChIKeyNRTGCWWMOQETLK-UHFFFAOYSA-N
XLogP4.92
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143311261
azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211013
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone
CID 58211391
[6-[(3-methylazetidin-1-yl)methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 177347694
6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 134117115
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098906
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
The IUPAC name of azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone (CID 58210793) is azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone.
What is the SMILES notation for azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
The canonical SMILES for azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone is C=S(=O)(Cc1cccc(C(=O)N2CCCCCCC2)n1)c1cccc2ccccc12.
What is the InChIKey of azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
The InChIKey is NRTGCWWMOQETLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-30(29,24-16-9-12-20-11-5-6-14-22(20)24)19-21-13-10-15-23(26-21)25(28)27-17-7-3-2-4-8-18-27/h5-6,9-16H,1-4,7-8,17-19H2.
What are the key properties of azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone?
azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone has a molecular weight of 420.58 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).