2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C21H15F3N4O4S — CID 43062804

IUPAC2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C21H15F3N4O4S/c22-21(23,24)32-13-7-5-12(6-8-13)9-14-10-25-19(33-14)27-17(29)11-28-18(30)15-3-1-2-4-16(15)26-20(28)31/h1-8,10H,9,11H2,(H,26,31)(H,25,27,29)
InChIKeyKNUXPPXPBOTSTR-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.27
Rot. Bonds6

About 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 43062804) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID43062804
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC Name2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C21H15F3N4O4S/c22-21(23,24)32-13-7-5-12(6-8-13)9-14-10-25-19(33-14)27-17(29)11-28-18(30)15-3-1-2-4-16(15)26-20(28)31/h1-8,10H,9,11H2,(H,26,31)(H,25,27,29)
InChIKeyKNUXPPXPBOTSTR-UHFFFAOYSA-N
XLogP3.27
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 43062804) is 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is KNUXPPXPBOTSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c22-21(23,24)32-13-7-5-12(6-8-13)9-14-10-25-19(33-14)27-17(29)11-28-18(30)15-3-1-2-4-16(15)26-20(28)31/h1-8,10H,9,11H2,(H,26,31)(H,25,27,29).
What are the key properties of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 476.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 43062804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).