2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

C20H24N4O3S — CID 39065738

IUPAC2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCC(C)(C)c1nnc(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)o1
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)18-23-22-16(27-18)12-28-19-21-15-9-5-4-8-14(15)17(25)24(19)11-13-7-6-10-26-13/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyYBZWEQHEHAFCON-CYBMUJFWSA-N
MW400.50 g/mol
LogP3.55
Rot. Bonds5

About 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 39065738) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID39065738
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCC(C)(C)c1nnc(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)o1
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)18-23-22-16(27-18)12-28-19-21-15-9-5-4-8-14(15)17(25)24(19)11-13-7-6-10-26-13/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyYBZWEQHEHAFCON-CYBMUJFWSA-N
XLogP3.55
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869005
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 35361433
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 654707
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8581817
N-(2-methylbutan-2-yl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 8581837

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (CID 39065738) is 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is CC(C)(C)c1nnc(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)o1.
What is the InChIKey of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is YBZWEQHEHAFCON-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-20(2,3)18-23-22-16(27-18)12-28-19-21-15-9-5-4-8-14(15)17(25)24(19)11-13-7-6-10-26-13/h4-5,8-9,13H,6-7,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 400.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 39065738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).