2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide

C23H18F4N4O4S — CID 44594423

IUPAC2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C23H18F4N4O4S/c1-30-16-5-3-4-13(19(16)20(33)31(2)22(30)34)9-18(32)29-21-28-15(10-36-21)12-6-7-17(14(24)8-12)35-11-23(25,26)27/h3-8,10H,9,11H2,1-2H3,(H,28,29,32)
InChIKeyXDOHXIILAXDOIX-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.62
Rot. Bonds6

About 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 44594423) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID44594423
Molecular FormulaC23H18F4N4O4S
Molecular Weight522.48 g/mol
Exact Mass522.10
IUPAC Name2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C23H18F4N4O4S/c1-30-16-5-3-4-13(19(16)20(33)31(2)22(30)34)9-18(32)29-21-28-15(10-36-21)12-6-7-17(14(24)8-12)35-11-23(25,26)27/h3-8,10H,9,11H2,1-2H3,(H,28,29,32)
InChIKeyXDOHXIILAXDOIX-UHFFFAOYSA-N
XLogP3.62
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide (CID 44594423) is 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is XDOHXIILAXDOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-30-16-5-3-4-13(19(16)20(33)31(2)22(30)34)9-18(32)29-21-28-15(10-36-21)12-6-7-17(14(24)8-12)35-11-23(25,26)27/h3-8,10H,9,11H2,1-2H3,(H,28,29,32).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 522.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)-N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 44594423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).