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

C23H32N2O2S — CID 3275544

IUPAC1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCC1(C)C(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)C1(C)C
InChIInChI=1S/C23H32N2O2S/c1-21(2)19(22(21,3)4)20(27)25-13-10-23(16-25)8-11-24(12-9-23)18(26)6-5-17-7-14-28-15-17/h5-7,14-15,19H,8-13,16H2,1-4H3
InChIKeyUSUVXQUXGBJJND-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.28
Rot. Bonds3

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

1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 3275544) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID3275544
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCC1(C)C(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)C1(C)C
InChIInChI=1S/C23H32N2O2S/c1-21(2)19(22(21,3)4)20(27)25-13-10-23(16-25)8-11-24(12-9-23)18(26)6-5-17-7-14-28-15-17/h5-7,14-15,19H,8-13,16H2,1-4H3
InChIKeyUSUVXQUXGBJJND-UHFFFAOYSA-N
XLogP4.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 3275544) is 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is CC1(C)C(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)C1(C)C.
What is the InChIKey of 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is USUVXQUXGBJJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-21(2)19(22(21,3)4)20(27)25-13-10-23(16-25)8-11-24(12-9-23)18(26)6-5-17-7-14-28-15-17/h5-7,14-15,19H,8-13,16H2,1-4H3.
What are the key properties of 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 400.59 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,3,3-tetramethylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 3275544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).