[2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone

C23H24N2O3S — CID 18592500

IUPAC[2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone
SMILESCOc1cc(OC)cc(C2=NC3(CCCCC3)N(C(=O)c3ccccc3)C2=S)c1
InChIInChI=1S/C23H24N2O3S/c1-27-18-13-17(14-19(15-18)28-2)20-22(29)25(21(26)16-9-5-3-6-10-16)23(24-20)11-7-4-8-12-23/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3
InChIKeyRKKDDBCISBLHBS-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.64
Rot. Bonds4

About [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone

[2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone (PubChem CID 18592500) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone
PubChem CID18592500
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone
SMILESCOc1cc(OC)cc(C2=NC3(CCCCC3)N(C(=O)c3ccccc3)C2=S)c1
InChIInChI=1S/C23H24N2O3S/c1-27-18-13-17(14-19(15-18)28-2)20-22(29)25(21(26)16-9-5-3-6-10-16)23(24-20)11-7-4-8-12-23/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3
InChIKeyRKKDDBCISBLHBS-UHFFFAOYSA-N
XLogP4.64
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
The IUPAC name of [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone (CID 18592500) is [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone.
What is the SMILES notation for [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
The canonical SMILES for [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone is COc1cc(OC)cc(C2=NC3(CCCCC3)N(C(=O)c3ccccc3)C2=S)c1.
What is the InChIKey of [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
The InChIKey is RKKDDBCISBLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-27-18-13-17(14-19(15-18)28-2)20-22(29)25(21(26)16-9-5-3-6-10-16)23(24-20)11-7-4-8-12-23/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3.
What are the key properties of [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone?
[2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone has a molecular weight of 408.52 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-phenylmethanone is sourced from PubChem (CID 18592500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).