2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one

C20H25ClN4O3S — CID 42946182

IUPAC2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SC(C)c2nc(C(C)(C)C)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H25ClN4O3S/c1-12(16-23-18(24-28-16)20(2,3)4)29-19-22-15-11-13(21)7-8-14(15)17(26)25(19)9-6-10-27-5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyKSWIXLXSQNDORO-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.62
Rot. Bonds7

About 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one

2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 42946182) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID42946182
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SC(C)c2nc(C(C)(C)C)no2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H25ClN4O3S/c1-12(16-23-18(24-28-16)20(2,3)4)29-19-22-15-11-13(21)7-8-14(15)17(26)25(19)9-6-10-27-5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyKSWIXLXSQNDORO-UHFFFAOYSA-N
XLogP4.62
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one with MolForge

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Related Compounds

7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
7-chloro-2-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 55530208
7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 55386217
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567644
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 95382872
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
(2S)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 26010648
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
6-bromo-2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 46552384
6-ethyl-3-(3-methoxypropyl)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 42947946
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one (CID 42946182) is 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SC(C)c2nc(C(C)(C)C)no2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is KSWIXLXSQNDORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-12(16-23-18(24-28-16)20(2,3)4)29-19-22-15-11-13(21)7-8-14(15)17(26)25(19)9-6-10-27-5/h7-8,11-12H,6,9-10H2,1-5H3.
What are the key properties of 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one?
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 436.97 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-7-chloro-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 42946182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).