3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione

C23H19N4O3S+ — CID 75271834

IUPAC3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCc1ccc(CN2C(=O)C3C=CC=CC3=[N+](Cc3nc(-c4cccs4)no3)C2=O)cc1
InChIInChI=1S/C23H19N4O3S/c1-15-8-10-16(11-9-15)13-27-22(28)17-5-2-3-6-18(17)26(23(27)29)14-20-24-21(25-30-20)19-7-4-12-31-19/h2-12,17H,13-14H2,1H3/q+1
InChIKeyKWQVBKBURUZVBU-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.96
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione

3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 75271834) has the molecular formula C23H19N4O3S+ and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
PubChem CID75271834
Molecular FormulaC23H19N4O3S+
Molecular Weight431.50 g/mol
Exact Mass431.12
IUPAC Name3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCc1ccc(CN2C(=O)C3C=CC=CC3=[N+](Cc3nc(-c4cccs4)no3)C2=O)cc1
InChIInChI=1S/C23H19N4O3S/c1-15-8-10-16(11-9-15)13-27-22(28)17-5-2-3-6-18(17)26(23(27)29)14-20-24-21(25-30-20)19-7-4-12-31-19/h2-12,17H,13-14H2,1H3/q+1
InChIKeyKWQVBKBURUZVBU-UHFFFAOYSA-N
XLogP3.96
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 74610259
3-(4-ethylphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfinylmethyl]-1,2,4-oxadiazole
CID 78853499
3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
CID 78601437
5-[[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 39976721
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46805319
2-(4-methylphenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144259
4-methyl-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 51064599
5,6-dimethyl-3-oxo-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridazine-4-carbonitrile
CID 9380342
1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 43358218
3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
1-methyl-3-[(4-methylphenyl)methyl]-7-thiophen-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53116518
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione (CID 75271834) is 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione is Cc1ccc(CN2C(=O)C3C=CC=CC3=[N+](Cc3nc(-c4cccs4)no3)C2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is KWQVBKBURUZVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N4O3S/c1-15-8-10-16(11-9-15)13-27-22(28)17-5-2-3-6-18(17)26(23(27)29)14-20-24-21(25-30-20)19-7-4-12-31-19/h2-12,17H,13-14H2,1H3/q+1.
What are the key properties of 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 431.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 75271834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).