3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one

C21H21N5O2S — CID 16583234

IUPAC3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCCCn1c(SCCCc2nc(-c3ccncc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N5O2S/c1-2-13-26-20(27)16-6-3-4-7-17(16)23-21(26)29-14-5-8-18-24-19(25-28-18)15-9-11-22-12-10-15/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3
InChIKeySVOPTJFIPZMJHL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.98
Rot. Bonds8

About 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one

3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 16583234) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
PubChem CID16583234
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCCCn1c(SCCCc2nc(-c3ccncc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N5O2S/c1-2-13-26-20(27)16-6-3-4-7-17(16)23-21(26)29-14-5-8-18-24-19(25-28-18)15-9-11-22-12-10-15/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3
InChIKeySVOPTJFIPZMJHL-UHFFFAOYSA-N
XLogP3.98
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 112809502
3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16625332
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
3-propyl-2-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 131703462
3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8580485
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
3-(1-phenylethyl)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 17418046
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
3-(2-methoxyethyl)-5,6-dimethyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 16583289
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
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 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (CID 16583234) is 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is CCCn1c(SCCCc2nc(-c3ccncc3)no2)nc2ccccc2c1=O.
What is the InChIKey of 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is SVOPTJFIPZMJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-2-13-26-20(27)16-6-3-4-7-17(16)23-21(26)29-14-5-8-18-24-19(25-28-18)15-9-11-22-12-10-15/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3.
What are the key properties of 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 407.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 16583234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).