2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one

C21H28N4O2S — CID 95382872

IUPAC2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
SMILESCC(C)CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2ccccc2c1=O
InChIInChI=1S/C21H28N4O2S/c1-13(2)11-12-25-18(26)15-9-7-8-10-16(15)22-20(25)28-14(3)17-23-19(24-27-17)21(4,5)6/h7-10,13-14H,11-12H2,1-6H3/t14-/m1/s1
InChIKeyLPBODLQYSCRZDE-CQSZACIVSA-N
MW400.55 g/mol
LogP4.98
Rot. Bonds6

About 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one

2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one (PubChem CID 95382872) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
PubChem CID95382872
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
SMILESCC(C)CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2ccccc2c1=O
InChIInChI=1S/C21H28N4O2S/c1-13(2)11-12-25-18(26)15-9-7-8-10-16(15)22-20(25)28-14(3)17-23-19(24-27-17)21(4,5)6/h7-10,13-14H,11-12H2,1-6H3/t14-/m1/s1
InChIKeyLPBODLQYSCRZDE-CQSZACIVSA-N
XLogP4.98
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one with MolForge

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Related Compounds

2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 46634448
6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 46552384
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 46634438
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
CID 42946182
7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567644
3-[(4-methoxyphenyl)methyl]-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 55531041
3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 37332293
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
methyl 2-[4-oxo-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-3-yl]acetate
CID 42948055
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one (CID 95382872) is 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one is CC(C)CCn1c(S[C@H](C)c2nc(C(C)(C)C)no2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The InChIKey is LPBODLQYSCRZDE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13(2)11-12-25-18(26)15-9-7-8-10-16(15)22-20(25)28-14(3)17-23-19(24-27-17)21(4,5)6/h7-10,13-14H,11-12H2,1-6H3/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one has a molecular weight of 400.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one is sourced from PubChem (CID 95382872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).