2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

C20H22F5N3O2S — CID 87293730

IUPAC2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(CCSC)NC12CCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)CC2
InChIInChI=1S/C20H22F5N3O2S/c1-3-7-28-18(29)11(4-10-31-2)26-20(28)5-8-27(9-6-20)19(30)12-13(21)15(23)17(25)16(24)14(12)22/h3,11,26H,1,4-10H2,2H3
InChIKeyGUGPPELKNDGVJF-UHFFFAOYSA-N
MW463.47 g/mol
LogP3.05
Rot. Bonds6

About 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 87293730) has the molecular formula C20H22F5N3O2S and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID87293730
Molecular FormulaC20H22F5N3O2S
Molecular Weight463.47 g/mol
Exact Mass463.14
IUPAC Name2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(CCSC)NC12CCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)CC2
InChIInChI=1S/C20H22F5N3O2S/c1-3-7-28-18(29)11(4-10-31-2)26-20(28)5-8-27(9-6-20)19(30)12-13(21)15(23)17(25)16(24)14(12)22/h3,11,26H,1,4-10H2,2H3
InChIKeyGUGPPELKNDGVJF-UHFFFAOYSA-N
XLogP3.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 87293730) is 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCN1C(=O)C(CCSC)NC12CCN(C(=O)c1c(F)c(F)c(F)c(F)c1F)CC2.
What is the InChIKey of 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is GUGPPELKNDGVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O2S/c1-3-7-28-18(29)11(4-10-31-2)26-20(28)5-8-27(9-6-20)19(30)12-13(21)15(23)17(25)16(24)14(12)22/h3,11,26H,1,4-10H2,2H3.
What are the key properties of 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 463.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-8-(2,3,4,5,6-pentafluorobenzoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 87293730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).