2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H22N2O4S — CID 131660352

IUPAC2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(C(=O)Cc3ccsc3)CC2)CC1C(=O)O
InChIInChI=1S/C17H22N2O4S/c1-12(20)19-11-17(9-14(19)16(22)23)3-5-18(6-4-17)15(21)8-13-2-7-24-10-13/h2,7,10,14H,3-6,8-9,11H2,1H3,(H,22,23)
InChIKeyJNQBHZWCSVXSNW-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.60
Rot. Bonds3

About 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 131660352) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID131660352
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(C(=O)Cc3ccsc3)CC2)CC1C(=O)O
InChIInChI=1S/C17H22N2O4S/c1-12(20)19-11-17(9-14(19)16(22)23)3-5-18(6-4-17)15(21)8-13-2-7-24-10-13/h2,7,10,14H,3-6,8-9,11H2,1H3,(H,22,23)
InChIKeyJNQBHZWCSVXSNW-UHFFFAOYSA-N
XLogP1.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 131660352) is 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(C(=O)Cc3ccsc3)CC2)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is JNQBHZWCSVXSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-12(20)19-11-17(9-14(19)16(22)23)3-5-18(6-4-17)15(21)8-13-2-7-24-10-13/h2,7,10,14H,3-6,8-9,11H2,1H3,(H,22,23).
What are the key properties of 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 131660352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).