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

C23H17F5N4O4S — CID 44594993

IUPACN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C23H17F5N4O4S/c1-31-16-5-3-4-11(18(16)20(34)32(2)22(31)35)8-17(33)30-21-29-15(9-37-21)12-6-13(24)19(14(25)7-12)36-10-23(26,27)28/h3-7,9H,8,10H2,1-2H3,(H,29,30,33)
InChIKeyRLSJFZMRRVZYOG-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.76
Rot. Bonds6

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

N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (PubChem CID 44594993) has the molecular formula C23H17F5N4O4S and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
PubChem CID44594993
Molecular FormulaC23H17F5N4O4S
Molecular Weight540.47 g/mol
Exact Mass540.09
IUPAC NameN-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C23H17F5N4O4S/c1-31-16-5-3-4-11(18(16)20(34)32(2)22(31)35)8-17(33)30-21-29-15(9-37-21)12-6-13(24)19(14(25)7-12)36-10-23(26,27)28/h3-7,9H,8,10H2,1-2H3,(H,29,30,33)
InChIKeyRLSJFZMRRVZYOG-UHFFFAOYSA-N
XLogP3.76
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-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 N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The IUPAC name of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (CID 44594993) is N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The canonical SMILES for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(F)(F)F)c(F)c4)cs3)cccc2n(C)c1=O.
What is the InChIKey of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The InChIKey is RLSJFZMRRVZYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O4S/c1-31-16-5-3-4-11(18(16)20(34)32(2)22(31)35)8-17(33)30-21-29-15(9-37-21)12-6-13(24)19(14(25)7-12)36-10-23(26,27)28/h3-7,9H,8,10H2,1-2H3,(H,29,30,33).
What are the key properties of N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide has a molecular weight of 540.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is sourced from PubChem (CID 44594993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).