2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one

C21H26N4O2S — CID 46634438

IUPAC2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1C1CCCC1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H26N4O2S/c1-13(17-23-19(24-27-17)21(2,3)4)28-20-22-16-12-8-7-11-15(16)18(26)25(20)14-9-5-6-10-14/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyROMRRHLAIDLXKE-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.05
Rot. Bonds4

About 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one

2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one (PubChem CID 46634438) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one
PubChem CID46634438
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1C1CCCC1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H26N4O2S/c1-13(17-23-19(24-27-17)21(2,3)4)28-20-22-16-12-8-7-11-15(16)18(26)25(20)14-9-5-6-10-14/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyROMRRHLAIDLXKE-UHFFFAOYSA-N
XLogP5.05
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopentyl-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 42947997
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 95382872
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(4-ethylphenyl)quinazolin-4-one
CID 46634448
(2R)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 9320924
3-tert-butyl-5-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 37332293
(2S)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylhexanamide
CID 52522994
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7988567
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033
3-cyclopentyl-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 55997776
(2R)-N-cyclohexyl-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 7988544
6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 46552384
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one?
The IUPAC name of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one (CID 46634438) is 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one.
What is the SMILES notation for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one?
The canonical SMILES for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one is CC(Sc1nc2ccccc2c(=O)n1C1CCCC1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one?
The InChIKey is ROMRRHLAIDLXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13(17-23-19(24-27-17)21(2,3)4)28-20-22-16-12-8-7-11-15(16)18(26)25(20)14-9-5-6-10-14/h7-8,11-14H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one?
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one has a molecular weight of 398.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-cyclopentylquinazolin-4-one is sourced from PubChem (CID 46634438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).