7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one

C20H25ClN4O3S — CID 52557811

IUPAC7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCc1noc(CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC(C)C)n1
InChIInChI=1S/C20H25ClN4O3S/c1-4-6-17-23-18(28-24-17)12-29-20-22-16-11-14(21)7-8-15(16)19(26)25(20)9-5-10-27-13(2)3/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyVNJMRHBTBPYKJM-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.49
Rot. Bonds10

About 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one

7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 52557811) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
PubChem CID52557811
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCc1noc(CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC(C)C)n1
InChIInChI=1S/C20H25ClN4O3S/c1-4-6-17-23-18(28-24-17)12-29-20-22-16-11-14(21)7-8-15(16)19(26)25(20)9-5-10-27-13(2)3/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyVNJMRHBTBPYKJM-UHFFFAOYSA-N
XLogP4.49
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-3-(3-ethoxypropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 55584960
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N,N-diethylacetamide
CID 55309371
7-chloro-3-(3-propan-2-yloxypropyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 112776366
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 40948239
N-tert-butyl-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 2491173
7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 2491185
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
7-chloro-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 37135543
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
7-chloro-3-(3-methylbutyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567644
3-butyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 55533484

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one (CID 52557811) is 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is CCCc1noc(CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC(C)C)n1.
What is the InChIKey of 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is VNJMRHBTBPYKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-4-6-17-23-18(28-24-17)12-29-20-22-16-11-14(21)7-8-15(16)19(26)25(20)9-5-10-27-13(2)3/h7-8,11,13H,4-6,9-10,12H2,1-3H3.
What are the key properties of 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one?
7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 436.97 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3-propan-2-yloxypropyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 52557811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).