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

C16H22N2O3S2 — CID 6241766

IUPAC(E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCS(=O)(=O)N1CCC2(CCN(C(=O)/C=C/c3ccsc3)CC2)C1
InChIInChI=1S/C16H22N2O3S2/c1-23(20,21)18-10-7-16(13-18)5-8-17(9-6-16)15(19)3-2-14-4-11-22-12-14/h2-4,11-12H,5-10,13H2,1H3/b3-2+
InChIKeyIQQWGFOYXABWNB-NSCUHMNNSA-N
MW354.50 g/mol
LogP2.04
Rot. Bonds3

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

(E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 6241766) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID6241766
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name(E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCS(=O)(=O)N1CCC2(CCN(C(=O)/C=C/c3ccsc3)CC2)C1
InChIInChI=1S/C16H22N2O3S2/c1-23(20,21)18-10-7-16(13-18)5-8-17(9-6-16)15(19)3-2-14-4-11-22-12-14/h2-4,11-12H,5-10,13H2,1H3/b3-2+
InChIKeyIQQWGFOYXABWNB-NSCUHMNNSA-N
XLogP2.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one (CID 6241766) is (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one is CS(=O)(=O)N1CCC2(CCN(C(=O)/C=C/c3ccsc3)CC2)C1.
What is the InChIKey of (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is IQQWGFOYXABWNB-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-23(20,21)18-10-7-16(13-18)5-8-17(9-6-16)15(19)3-2-14-4-11-22-12-14/h2-4,11-12H,5-10,13H2,1H3/b3-2+.
What are the key properties of (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one?
(E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 354.50 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 6241766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).