3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C17H20N4O2S — CID 77082111

IUPAC3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(Cc3cnc(-c4cccs4)nc3)C2)OC1=O
InChIInChI=1S/C17H20N4O2S/c1-20-11-17(23-16(20)22)5-3-6-21(12-17)10-13-8-18-15(19-9-13)14-4-2-7-24-14/h2,4,7-9H,3,5-6,10-12H2,1H3
InChIKeyICPSCLULJOXMMW-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.62
Rot. Bonds3

About 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 77082111) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID77082111
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(Cc3cnc(-c4cccs4)nc3)C2)OC1=O
InChIInChI=1S/C17H20N4O2S/c1-20-11-17(23-16(20)22)5-3-6-21(12-17)10-13-8-18-15(19-9-13)14-4-2-7-24-14/h2,4,7-9H,3,5-6,10-12H2,1H3
InChIKeyICPSCLULJOXMMW-UHFFFAOYSA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-7-[[2-(benzylamino)pyrimidin-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95897184
(5R)-9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99927907
9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77080100
(5S)-9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95897113
9-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 70783768
9-[(9-ethylcarbazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56899200
9-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77096294
(5R)-9-[2-(4-chloropyrazol-1-yl)ethyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 124750783
(5S)-9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95873408
9-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56900091
2-hydroxy-5-[[(5R)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decan-9-yl]methyl]benzoic acid
CID 95874333
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 77082111) is 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CN1CC2(CCCN(Cc3cnc(-c4cccs4)nc3)C2)OC1=O.
What is the InChIKey of 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is ICPSCLULJOXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-20-11-17(23-16(20)22)5-3-6-21(12-17)10-13-8-18-15(19-9-13)14-4-2-7-24-14/h2,4,7-9H,3,5-6,10-12H2,1H3.
What are the key properties of 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 344.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 77082111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).