2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

C23H24N4O5S — CID 3177979

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O5S/c1-29-12-6-11-27-22(28)16-7-4-5-8-17(16)24-23(27)33-14-20-25-26-21(32-20)15-9-10-18(30-2)19(13-15)31-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3
InChIKeySMJFUUWHUMZKDL-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.79
Rot. Bonds10

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 3177979) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID3177979
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O5S/c1-29-12-6-11-27-22(28)16-7-4-5-8-17(16)24-23(27)33-14-20-25-26-21(32-20)15-9-10-18(30-2)19(13-15)31-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3
InChIKeySMJFUUWHUMZKDL-UHFFFAOYSA-N
XLogP3.79
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 3177979) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is SMJFUUWHUMZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-29-12-6-11-27-22(28)16-7-4-5-8-17(16)24-23(27)33-14-20-25-26-21(32-20)15-9-10-18(30-2)19(13-15)31-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 468.54 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 3177979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).