3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one

C13H18N2OS — CID 83270782

IUPAC3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one
SMILESCc1cscc1CN1CNC2(CCCC2)C1=O
InChIInChI=1S/C13H18N2OS/c1-10-7-17-8-11(10)6-15-9-14-13(12(15)16)4-2-3-5-13/h7-8,14H,2-6,9H2,1H3
InChIKeyKCVUKZYSKWZJAR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.26
Rot. Bonds2

About 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one

3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 83270782) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID83270782
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one
SMILESCc1cscc1CN1CNC2(CCCC2)C1=O
InChIInChI=1S/C13H18N2OS/c1-10-7-17-8-11(10)6-15-9-14-13(12(15)16)4-2-3-5-13/h7-8,14H,2-6,9H2,1H3
InChIKeyKCVUKZYSKWZJAR-UHFFFAOYSA-N
XLogP2.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one (CID 83270782) is 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one is Cc1cscc1CN1CNC2(CCCC2)C1=O.
What is the InChIKey of 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is KCVUKZYSKWZJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-7-17-8-11(10)6-15-9-14-13(12(15)16)4-2-3-5-13/h7-8,14H,2-6,9H2,1H3.
What are the key properties of 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one?
3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 250.37 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylthiophen-3-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 83270782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).