1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one

C20H32N4OS — CID 56748608

IUPAC1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one
SMILESCCSc1ncc(CN2CCCC3(CCN(C(=O)C(C)(C)C)C3)C2)cn1
InChIInChI=1S/C20H32N4OS/c1-5-26-18-21-11-16(12-22-18)13-23-9-6-7-20(14-23)8-10-24(15-20)17(25)19(2,3)4/h11-12H,5-10,13-15H2,1-4H3
InChIKeyNHLQBMOOLAHZSY-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.45
Rot. Bonds4

About 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one

1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 56748608) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID56748608
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one
SMILESCCSc1ncc(CN2CCCC3(CCN(C(=O)C(C)(C)C)C3)C2)cn1
InChIInChI=1S/C20H32N4OS/c1-5-26-18-21-11-16(12-22-18)13-23-9-6-7-20(14-23)8-10-24(15-20)17(25)19(2,3)4/h11-12H,5-10,13-15H2,1-4H3
InChIKeyNHLQBMOOLAHZSY-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one (CID 56748608) is 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one is CCSc1ncc(CN2CCCC3(CCN(C(=O)C(C)(C)C)C3)C2)cn1.
What is the InChIKey of 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NHLQBMOOLAHZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c1-5-26-18-21-11-16(12-22-18)13-23-9-6-7-20(14-23)8-10-24(15-20)17(25)19(2,3)4/h11-12H,5-10,13-15H2,1-4H3.
What are the key properties of 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one?
1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 376.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 56748608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).