methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H28FN3O3S — CID 98640255

IUPACmethyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2cccc(F)c2)N2C(CC(=O)N[C@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1
InChIInChI=1S/C25H28FN3O3S/c1-3-19-22(24(31)32-2)23(16-5-4-6-17(26)11-16)29-18(13-33-25(29)28-19)12-21(30)27-20-10-14-7-8-15(20)9-14/h4-6,11,13-15,20,23H,3,7-10,12H2,1-2H3,(H,27,30)/t14-,15-,20-,23+/m0/s1
InChIKeyZGMOTYBZNKKFFZ-XHJCZUSFSA-N
MW469.58 g/mol
LogP4.66
Rot. Bonds6

About methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98640255) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98640255
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Namemethyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2cccc(F)c2)N2C(CC(=O)N[C@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1
InChIInChI=1S/C25H28FN3O3S/c1-3-19-22(24(31)32-2)23(16-5-4-6-17(26)11-16)29-18(13-33-25(29)28-19)12-21(30)27-20-10-14-7-8-15(20)9-14/h4-6,11,13-15,20,23H,3,7-10,12H2,1-2H3,(H,27,30)/t14-,15-,20-,23+/m0/s1
InChIKeyZGMOTYBZNKKFFZ-XHJCZUSFSA-N
XLogP4.66
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640172
methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640249
methyl 3-[2-(tert-butylamino)-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882523
methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 83281610
methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98372939
methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640194
methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98688343
methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98361395
methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112155
2-methoxyethyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640160
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112020
methyl (5R)-5-(3-fluorophenyl)-7-methyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98389483

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98640255) is methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(F)c2)N2C(CC(=O)N[C@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1.
What is the InChIKey of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZGMOTYBZNKKFFZ-XHJCZUSFSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-3-19-22(24(31)32-2)23(16-5-4-6-17(26)11-16)29-18(13-33-25(29)28-19)12-21(30)27-20-10-14-7-8-15(20)9-14/h4-6,11,13-15,20,23H,3,7-10,12H2,1-2H3,(H,27,30)/t14-,15-,20-,23+/m0/s1.
What are the key properties of methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98640255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).