methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H23F2N3O3S — CID 46112168

IUPACmethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1
InChIInChI=1S/C25H23F2N3O3S/c1-3-20-22(24(32)33-2)23(16-7-5-9-18(27)11-16)30-19(14-34-25(30)29-20)12-21(31)28-13-15-6-4-8-17(26)10-15/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,31)
InChIKeyVTUGNVKZIQAREG-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.81
Rot. Bonds7

About methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112168) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 g/mol. Its IUPAC name is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112168
Molecular FormulaC25H23F2N3O3S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Namemethyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1
InChIInChI=1S/C25H23F2N3O3S/c1-3-20-22(24(32)33-2)23(16-7-5-9-18(27)11-16)30-19(14-34-25(30)29-20)12-21(31)28-13-15-6-4-8-17(26)10-15/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,31)
InChIKeyVTUGNVKZIQAREG-UHFFFAOYSA-N
XLogP4.81
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112168) is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1.
What is the InChIKey of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VTUGNVKZIQAREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c1-3-20-22(24(32)33-2)23(16-7-5-9-18(27)11-16)30-19(14-34-25(30)29-20)12-21(31)28-13-15-6-4-8-17(26)10-15/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,31).
What are the key properties of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 483.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).