2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H32N4OS — CID 70733482

IUPAC2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCSc1ncc(CN2CCC3(CCC(=O)N(C4CCCC4)C3)CC2)cn1
InChIInChI=1S/C21H32N4OS/c1-2-27-20-22-13-17(14-23-20)15-24-11-9-21(10-12-24)8-7-19(26)25(16-21)18-5-3-4-6-18/h13-14,18H,2-12,15-16H2,1H3
InChIKeyMDXZJJGHRFRQER-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.74
Rot. Bonds5

About 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70733482) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70733482
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCSc1ncc(CN2CCC3(CCC(=O)N(C4CCCC4)C3)CC2)cn1
InChIInChI=1S/C21H32N4OS/c1-2-27-20-22-13-17(14-23-20)15-24-11-9-21(10-12-24)8-7-19(26)25(16-21)18-5-3-4-6-18/h13-14,18H,2-12,15-16H2,1H3
InChIKeyMDXZJJGHRFRQER-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-9-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70717194
2-cyclopentyl-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70730295
2-cyclopropyl-9-(1,2,4-oxadiazol-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70748574
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897239
6-[(2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-1H-pyrimidine-2,4-dione
CID 70749258
2-cyclopentyl-9-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70716601
2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70732483
2-cyclopentyl-9-(2-phenoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70761556
9-[[3-(2-aminoethyl)phenyl]methyl]-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70717744
2-cyclopentyl-9-(2-phenylmethoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70713615
9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70753206
2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70735202

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70733482) is 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCSc1ncc(CN2CCC3(CCC(=O)N(C4CCCC4)C3)CC2)cn1.
What is the InChIKey of 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is MDXZJJGHRFRQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-2-27-20-22-13-17(14-23-20)15-24-11-9-21(10-12-24)8-7-19(26)25(16-21)18-5-3-4-6-18/h13-14,18H,2-12,15-16H2,1H3.
What are the key properties of 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 388.58 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70733482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).