3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one

C18H22N4O2S — CID 42941116

IUPAC3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCC(C)n1c(SCc2nc(C(C)C)no2)nc2ccccc2c1=O
InChIInChI=1S/C18H22N4O2S/c1-5-12(4)22-17(23)13-8-6-7-9-14(13)19-18(22)25-10-15-20-16(11(2)3)21-24-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyNWGJQDKCHRZTLK-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.17
Rot. Bonds6

About 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one

3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 42941116) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID42941116
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCC(C)n1c(SCc2nc(C(C)C)no2)nc2ccccc2c1=O
InChIInChI=1S/C18H22N4O2S/c1-5-12(4)22-17(23)13-8-6-7-9-14(13)19-18(22)25-10-15-20-16(11(2)3)21-24-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyNWGJQDKCHRZTLK-UHFFFAOYSA-N
XLogP4.17
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
6-bromo-3-ethyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 24649611
3-(2-propan-2-ylphenyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 36679445
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2627146
3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 4215353
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 31530367

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 42941116) is 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is CCC(C)n1c(SCc2nc(C(C)C)no2)nc2ccccc2c1=O.
What is the InChIKey of 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is NWGJQDKCHRZTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-5-12(4)22-17(23)13-8-6-7-9-14(13)19-18(22)25-10-15-20-16(11(2)3)21-24-15/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 358.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42941116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).