1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C23H28N2O2S — CID 3436862

IUPAC1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCC1=CCC=CC1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C23H28N2O2S/c1-18-4-2-3-5-20(18)22(27)25-14-11-23(17-25)9-12-24(13-10-23)21(26)7-6-19-8-15-28-16-19/h3-8,15-16,20H,2,9-14,17H2,1H3
InChIKeySQCVYLWBMZQLMD-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.12
Rot. Bonds3

About 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3436862) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3436862
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCC1=CCC=CC1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C23H28N2O2S/c1-18-4-2-3-5-20(18)22(27)25-14-11-23(17-25)9-12-24(13-10-23)21(26)7-6-19-8-15-28-16-19/h3-8,15-16,20H,2,9-14,17H2,1H3
InChIKeySQCVYLWBMZQLMD-UHFFFAOYSA-N
XLogP4.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3436862) is 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is CC1=CCC=CC1C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.
What is the InChIKey of 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is SQCVYLWBMZQLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-18-4-2-3-5-20(18)22(27)25-14-11-23(17-25)9-12-24(13-10-23)21(26)7-6-19-8-15-28-16-19/h3-8,15-16,20H,2,9-14,17H2,1H3.
What are the key properties of 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 396.56 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylcyclohexa-2,5-diene-1-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3436862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).