8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C19H30N4O2S — CID 95895763

IUPAC8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC[C@@H](C)N1CC2(CCN(Cc3cnc(SCC)nc3)CC2)OC1=O
InChIInChI=1S/C19H30N4O2S/c1-4-6-15(3)23-14-19(25-18(23)24)7-9-22(10-8-19)13-16-11-20-17(21-12-16)26-5-2/h11-12,15H,4-10,13-14H2,1-3H3/t15-/m1/s1
InChIKeyLJMNJIRKTQVMRY-OAHLLOKOSA-N
MW378.54 g/mol
LogP3.56
Rot. Bonds7

About 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 95895763) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID95895763
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCC[C@@H](C)N1CC2(CCN(Cc3cnc(SCC)nc3)CC2)OC1=O
InChIInChI=1S/C19H30N4O2S/c1-4-6-15(3)23-14-19(25-18(23)24)7-9-22(10-8-19)13-16-11-20-17(21-12-16)26-5-2/h11-12,15H,4-10,13-14H2,1-3H3/t15-/m1/s1
InChIKeyLJMNJIRKTQVMRY-OAHLLOKOSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2,6-dimethoxyphenyl)methyl]-3-[(2S)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95881025
5-(2-oxo-3-pentan-2-yl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)pyridine-2-carbonitrile
CID 70733842
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897239
8-(2-methylpyrazole-3-carbonyl)-3-pentan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70745018
8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707070
3-pentan-2-yl-8-(5-propyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70753407
2-cyclopentyl-9-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70733482
8-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-3-[(2S)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95893779
8-(2-amino-6-propan-2-ylpyrimidine-4-carbonyl)-3-pentan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70769161
8-(2-hydroxy-3-methoxybenzoyl)-3-[(2S)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95892038
8-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70756572
3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 56883718

Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 95895763) is 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCC[C@@H](C)N1CC2(CCN(Cc3cnc(SCC)nc3)CC2)OC1=O.
What is the InChIKey of 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is LJMNJIRKTQVMRY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-4-6-15(3)23-14-19(25-18(23)24)7-9-22(10-8-19)13-16-11-20-17(21-12-16)26-5-2/h11-12,15H,4-10,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 378.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-[(2R)-pentan-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95895763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).