2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

C22H21N5O3S — CID 55856989

IUPAC2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nnc(CSc3nc4ncccc4c(=O)n3CC3CCCO3)o2)cc1
InChIInChI=1S/C22H21N5O3S/c1-14-6-8-15(9-7-14)20-26-25-18(30-20)13-31-22-24-19-17(5-2-10-23-19)21(28)27(22)12-16-4-3-11-29-16/h2,5-10,16H,3-4,11-13H2,1H3
InChIKeyYRPMTYBAUMCCOQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.62
Rot. Bonds6

About 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 55856989) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID55856989
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nnc(CSc3nc4ncccc4c(=O)n3CC3CCCO3)o2)cc1
InChIInChI=1S/C22H21N5O3S/c1-14-6-8-15(9-7-14)20-26-25-18(30-20)13-31-22-24-19-17(5-2-10-23-19)21(28)27(22)12-16-4-3-11-29-16/h2,5-10,16H,3-4,11-13H2,1H3
InChIKeyYRPMTYBAUMCCOQ-UHFFFAOYSA-N
XLogP3.62
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 654707
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 60522963
N-(2-methylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 51427048
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 60523268
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 39065738
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 46297652
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
CID 55987909
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 41272778
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (CID 55856989) is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nnc(CSc3nc4ncccc4c(=O)n3CC3CCCO3)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is YRPMTYBAUMCCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14-6-8-15(9-7-14)20-26-25-18(30-20)13-31-22-24-19-17(5-2-10-23-19)21(28)27(22)12-16-4-3-11-29-16/h2,5-10,16H,3-4,11-13H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 435.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55856989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).