1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C16H20N2O4S — CID 72846222

IUPAC1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)s1
InChIInChI=1S/C16H20N2O4S/c1-10-3-4-12(23-10)14(20)18-7-5-16(6-8-18)11(15(21)22)9-13(19)17(16)2/h3-4,11H,5-9H2,1-2H3,(H,21,22)
InChIKeyNZGCMKPHQDWUNF-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.59
Rot. Bonds2

About 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72846222) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72846222
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)s1
InChIInChI=1S/C16H20N2O4S/c1-10-3-4-12(23-10)14(20)18-7-5-16(6-8-18)11(15(21)22)9-13(19)17(16)2/h3-4,11H,5-9H2,1-2H3,(H,21,22)
InChIKeyNZGCMKPHQDWUNF-UHFFFAOYSA-N
XLogP1.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72846222) is 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1ccc(C(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)s1.
What is the InChIKey of 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is NZGCMKPHQDWUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10-3-4-12(23-10)14(20)18-7-5-16(6-8-18)11(15(21)22)9-13(19)17(16)2/h3-4,11H,5-9H2,1-2H3,(H,21,22).
What are the key properties of 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72846222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).