1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one

C18H26N2O3S2 — CID 3722655

IUPAC1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCCCS(=O)(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C18H26N2O3S2/c1-2-13-25(22,23)20-11-8-18(15-20)6-9-19(10-7-18)17(21)4-3-16-5-12-24-14-16/h3-5,12,14H,2,6-11,13,15H2,1H3
InChIKeyZECWKZAHXMHBMX-UHFFFAOYSA-N
MW382.55 g/mol
LogP2.82
Rot. Bonds5

About 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one

1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3722655) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3722655
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Name1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCCCS(=O)(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C18H26N2O3S2/c1-2-13-25(22,23)20-11-8-18(15-20)6-9-19(10-7-18)17(21)4-3-16-5-12-24-14-16/h3-5,12,14H,2,6-11,13,15H2,1H3
InChIKeyZECWKZAHXMHBMX-UHFFFAOYSA-N
XLogP2.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 3722655) is 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one is CCCS(=O)(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.
What is the InChIKey of 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is ZECWKZAHXMHBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-2-13-25(22,23)20-11-8-18(15-20)6-9-19(10-7-18)17(21)4-3-16-5-12-24-14-16/h3-5,12,14H,2,6-11,13,15H2,1H3.
What are the key properties of 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 382.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3722655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).