2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one

C25H20ClN5O2 — CID 24764173

IUPAC2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one
SMILESCn1c(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H20ClN5O2/c1-30-22(27-21-10-6-5-9-20(21)25(30)32)15-31(19-7-3-2-4-8-19)16-23-28-29-24(33-23)17-11-13-18(26)14-12-17/h2-14H,15-16H2,1H3
InChIKeyOWSZJIRQTJEPHO-UHFFFAOYSA-N
MW457.92 g/mol
LogP4.84
Rot. Bonds6

About 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one

2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one (PubChem CID 24764173) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one
PubChem CID24764173
Molecular FormulaC25H20ClN5O2
Molecular Weight457.92 g/mol
Exact Mass457.13
IUPAC Name2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one
SMILESCn1c(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H20ClN5O2/c1-30-22(27-21-10-6-5-9-20(21)25(30)32)15-31(19-7-3-2-4-8-19)16-23-28-29-24(33-23)17-11-13-18(26)14-12-17/h2-14H,15-16H2,1H3
InChIKeyOWSZJIRQTJEPHO-UHFFFAOYSA-N
XLogP4.84
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one (CID 24764173) is 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one is Cn1c(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one?
The InChIKey is OWSZJIRQTJEPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-30-22(27-21-10-6-5-9-20(21)25(30)32)15-31(19-7-3-2-4-8-19)16-23-28-29-24(33-23)17-11-13-18(26)14-12-17/h2-14H,15-16H2,1H3.
What are the key properties of 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one?
2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one has a molecular weight of 457.92 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]methyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 24764173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).