8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C16H21N3O3S — CID 72880615

IUPAC8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCSCc1ccc(N2CCC3(CC2)NC(=O)CC3C(=O)O)nc1
InChIInChI=1S/C16H21N3O3S/c1-23-10-11-2-3-13(17-9-11)19-6-4-16(5-7-19)12(15(21)22)8-14(20)18-16/h2-3,9,12H,4-8,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyMAFZFXWALKLLAU-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.50
Rot. Bonds4

About 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72880615) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72880615
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCSCc1ccc(N2CCC3(CC2)NC(=O)CC3C(=O)O)nc1
InChIInChI=1S/C16H21N3O3S/c1-23-10-11-2-3-13(17-9-11)19-6-4-16(5-7-19)12(15(21)22)8-14(20)18-16/h2-3,9,12H,4-8,10H2,1H3,(H,18,20)(H,21,22)
InChIKeyMAFZFXWALKLLAU-UHFFFAOYSA-N
XLogP1.50
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72880615) is 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is CSCc1ccc(N2CCC3(CC2)NC(=O)CC3C(=O)O)nc1.
What is the InChIKey of 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is MAFZFXWALKLLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-23-10-11-2-3-13(17-9-11)19-6-4-16(5-7-19)12(15(21)22)8-14(20)18-16/h2-3,9,12H,4-8,10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(methylsulfanylmethyl)-2-pyridinyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72880615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).