2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline

C24H27N3O2S — CID 143426556

IUPAC2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline
SMILES[H]/N=C(\c1cc(OC2CCCN(C)C2)ccc1N)S(=C)(=O)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O2S/c1-27-14-6-9-19(16-27)29-18-12-13-22(25)21(15-18)24(26)30(2,28)23-11-5-8-17-7-3-4-10-20(17)23/h3-5,7-8,10-13,15,19,26H,2,6,9,14,16,25H2,1H3/b26-24+
InChIKeyFUQCLCXTAWWCGW-SHHOIMCASA-N
MW421.57 g/mol
LogP4.00
Rot. Bonds4

About 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline

2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline (PubChem CID 143426556) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline.

Molecular Properties

Compound Name2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline
PubChem CID143426556
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline
SMILES[H]/N=C(\c1cc(OC2CCCN(C)C2)ccc1N)S(=C)(=O)c1cccc2ccccc12
InChIInChI=1S/C24H27N3O2S/c1-27-14-6-9-19(16-27)29-18-12-13-22(25)21(15-18)24(26)30(2,28)23-11-5-8-17-7-3-4-10-20(17)23/h3-5,7-8,10-13,15,19,26H,2,6,9,14,16,25H2,1H3/b26-24+
InChIKeyFUQCLCXTAWWCGW-SHHOIMCASA-N
XLogP4.00
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline?
The IUPAC name of 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline (CID 143426556) is 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline.
What is the SMILES notation for 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline?
The canonical SMILES for 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline is [H]/N=C(\c1cc(OC2CCCN(C)C2)ccc1N)S(=C)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline?
The InChIKey is FUQCLCXTAWWCGW-SHHOIMCASA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-27-14-6-9-19(16-27)29-18-12-13-22(25)21(15-18)24(26)30(2,28)23-11-5-8-17-7-3-4-10-20(17)23/h3-5,7-8,10-13,15,19,26H,2,6,9,14,16,25H2,1H3/b26-24+.
What are the key properties of 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline?
2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline has a molecular weight of 421.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)carbonimidoyl]-4-(1-methylpiperidin-3-yl)oxyaniline is sourced from PubChem (CID 143426556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).