2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one

C25H20N4OS — CID 171347097

IUPAC2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one
SMILESCc1ccc(NCc2nc3ccccc3c(=O)n2-c2ncc(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H20N4OS/c1-17-11-13-19(14-12-17)26-16-23-28-21-10-6-5-9-20(21)24(30)29(23)25-27-15-22(31-25)18-7-3-2-4-8-18/h2-15,26H,16H2,1H3
InChIKeyHJYPUHICQXRJFP-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.43
Rot. Bonds5

About 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one

2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one (PubChem CID 171347097) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one
PubChem CID171347097
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one
SMILESCc1ccc(NCc2nc3ccccc3c(=O)n2-c2ncc(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H20N4OS/c1-17-11-13-19(14-12-17)26-16-23-28-21-10-6-5-9-20(21)24(30)29(23)25-27-15-22(31-25)18-7-3-2-4-8-18/h2-15,26H,16H2,1H3
InChIKeyHJYPUHICQXRJFP-UHFFFAOYSA-N
XLogP5.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one?
The IUPAC name of 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one (CID 171347097) is 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one?
The canonical SMILES for 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one is Cc1ccc(NCc2nc3ccccc3c(=O)n2-c2ncc(-c3ccccc3)s2)cc1.
What is the InChIKey of 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one?
The InChIKey is HJYPUHICQXRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-17-11-13-19(14-12-17)26-16-23-28-21-10-6-5-9-20(21)24(30)29(23)25-27-15-22(31-25)18-7-3-2-4-8-18/h2-15,26H,16H2,1H3.
What are the key properties of 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one?
2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one has a molecular weight of 424.53 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylanilino)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)quinazolin-4-one is sourced from PubChem (CID 171347097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).