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

C25H20N4OS — CID 11842421

IUPAC2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCNc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2cccc(C)c2)s1
InChIInChI=1S/C25H20N4OS/c1-16-9-8-12-18(15-16)29-23(27-20-14-7-6-13-19(20)24(29)30)22-21(28-25(26-2)31-22)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,26,28)
InChIKeyNWBKDSGGJBLKIM-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.53
Rot. Bonds4

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

2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one (PubChem CID 11842421) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
PubChem CID11842421
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one
SMILESCNc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2cccc(C)c2)s1
InChIInChI=1S/C25H20N4OS/c1-16-9-8-12-18(15-16)29-23(27-20-14-7-6-13-19(20)24(29)30)22-21(28-25(26-2)31-22)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,26,28)
InChIKeyNWBKDSGGJBLKIM-UHFFFAOYSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one (CID 11842421) is 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one is CNc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2cccc(C)c2)s1.
What is the InChIKey of 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
The InChIKey is NWBKDSGGJBLKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-16-9-8-12-18(15-16)29-23(27-20-14-7-6-13-19(20)24(29)30)22-21(28-25(26-2)31-22)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,26,28).
What are the key properties of 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one?
2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one has a molecular weight of 424.53 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-4-phenyl-1,3-thiazol-5-yl]-3-(3-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 11842421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).