N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

C21H17F3N4O4S — CID 46917965

IUPACN-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3cccc(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H17F3N4O4S/c1-10-13(16-17(30)27(2)20(31)28(3)18(16)32-10)8-15(29)26-19-25-14(9-33-19)11-5-4-6-12(7-11)21(22,23)24/h4-7,9H,8H2,1-3H3,(H,25,26,29)
InChIKeyOIULSMYEXHJNKM-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.46
Rot. Bonds4

About N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46917965) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46917965
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC NameN-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3cccc(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H17F3N4O4S/c1-10-13(16-17(30)27(2)20(31)28(3)18(16)32-10)8-15(29)26-19-25-14(9-33-19)11-5-4-6-12(7-11)21(22,23)24/h4-7,9H,8H2,1-3H3,(H,25,26,29)
InChIKeyOIULSMYEXHJNKM-UHFFFAOYSA-N
XLogP3.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 46917965) is N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is Cc1oc2c(c1CC(=O)Nc1nc(-c3cccc(C(F)(F)F)c3)cs1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is OIULSMYEXHJNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c1-10-13(16-17(30)27(2)20(31)28(3)18(16)32-10)8-15(29)26-19-25-14(9-33-19)11-5-4-6-12(7-11)21(22,23)24/h4-7,9H,8H2,1-3H3,(H,25,26,29).
What are the key properties of N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 478.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46917965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).