2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one

C26H22N4O3S — CID 38872873

IUPAC2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3nc(Cc4ccccc4)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-32-20-13-11-19(12-14-20)16-30-25(31)21-9-5-6-10-22(21)27-26(30)34-17-24-28-23(29-33-24)15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyBTJVNIHGMHHGKQ-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.72
Rot. Bonds8

About 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one

2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one (PubChem CID 38872873) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
PubChem CID38872873
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc(Cn2c(SCc3nc(Cc4ccccc4)no3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22N4O3S/c1-32-20-13-11-19(12-14-20)16-30-25(31)21-9-5-6-10-22(21)27-26(30)34-17-24-28-23(29-33-24)15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyBTJVNIHGMHHGKQ-UHFFFAOYSA-N
XLogP4.72
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122160700
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 38869162
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
CID 43075255
3-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297619
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 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
The IUPAC name of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one (CID 38872873) is 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one is COc1ccc(Cn2c(SCc3nc(Cc4ccccc4)no3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
The InChIKey is BTJVNIHGMHHGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-32-20-13-11-19(12-14-20)16-30-25(31)21-9-5-6-10-22(21)27-26(30)34-17-24-28-23(29-33-24)15-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3.
What are the key properties of 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one?
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one has a molecular weight of 470.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 38872873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).