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

C25H24FN3O3S — CID 46112047

IUPACmethyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1
InChIInChI=1S/C25H24FN3O3S/c1-3-20-22(24(31)32-2)23(17-9-5-4-6-10-17)29-19(15-33-25(29)28-20)13-21(30)27-14-16-8-7-11-18(26)12-16/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,30)
InChIKeyCCTJAABSHSJLLT-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.67
Rot. Bonds7

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

methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112047) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112047
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Namemethyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1
InChIInChI=1S/C25H24FN3O3S/c1-3-20-22(24(31)32-2)23(17-9-5-4-6-10-17)29-19(15-33-25(29)28-20)13-21(30)27-14-16-8-7-11-18(26)12-16/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,30)
InChIKeyCCTJAABSHSJLLT-UHFFFAOYSA-N
XLogP4.67
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2,7-dimethyl-3-oxo-5-phenyl-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 2768116
ethyl 7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2729422
ethyl 2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244068
isopropyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3244762
isobutyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3245615
methyl (6S)-3-benzyl-2-[3-(diethylamino)propylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135871459
Ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 5334088
Methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyrrolidin-1-YL)ethyl]-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 45993555
tert-butyl 5-(2-fluorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 45996401
Methyl 5-(2-chlorophenyl)-3-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-7-methyl-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 46112293
Methyl 3-({[(3-fluorophenyl)methyl]carbamoyl}methyl)-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxylate
CID 46112525
ethyl 5-(3-fluorophenyl)-2,7-dimethyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 661920

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112047) is methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NCc3cccc(F)c3)=CSC2=N1.
What is the InChIKey of methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CCTJAABSHSJLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-3-20-22(24(31)32-2)23(17-9-5-4-6-10-17)29-19(15-33-25(29)28-20)13-21(30)27-14-16-8-7-11-18(26)12-16/h4-12,15,23H,3,13-14H2,1-2H3,(H,27,30).
What are the key properties of methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).