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

C24H20N6O2S — CID 16625332

IUPAC3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1ccnc(-n2c(SCCCc3nc(-c4ccncc4)no3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H20N6O2S/c1-16-8-13-26-20(15-16)30-23(31)18-5-2-3-6-19(18)27-24(30)33-14-4-7-21-28-22(29-32-21)17-9-11-25-12-10-17/h2-3,5-6,8-13,15H,4,7,14H2,1H3
InChIKeyNGMBFSVLVSTRIR-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.26
Rot. Bonds7

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

3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 16625332) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
PubChem CID16625332
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC Name3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1ccnc(-n2c(SCCCc3nc(-c4ccncc4)no3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H20N6O2S/c1-16-8-13-26-20(15-16)30-23(31)18-5-2-3-6-19(18)27-24(30)33-14-4-7-21-28-22(29-32-21)17-9-11-25-12-10-17/h2-3,5-6,8-13,15H,4,7,14H2,1H3
InChIKeyNGMBFSVLVSTRIR-UHFFFAOYSA-N
XLogP4.26
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 112809502
3-propyl-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16583234
5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583321
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977
3-(1-phenylethyl)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 17418046
5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16625017
N-(2-methylpropyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40572002
N-[(2S)-3-methylbutan-2-yl]-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40571986
3-(4-methyl-2-pyridinyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 17404456
tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 40571999
5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583304
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 24604128

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (CID 16625332) is 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is Cc1ccnc(-n2c(SCCCc3nc(-c4ccncc4)no3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is NGMBFSVLVSTRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-16-8-13-26-20(15-16)30-23(31)18-5-2-3-6-19(18)27-24(30)33-14-4-7-21-28-22(29-32-21)17-9-11-25-12-10-17/h2-3,5-6,8-13,15H,4,7,14H2,1H3.
What are the key properties of 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 456.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 16625332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).