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

C24H26ClN3O3S — CID 98640194

IUPACmethyl (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
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)N2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O3S/c1-13-21(23(30)31-2)22(15-5-7-17(25)8-6-15)28-18(12-32-24(28)26-13)11-20(29)27-19-10-14-3-4-16(19)9-14/h5-8,12,14,16,19,22H,3-4,9-11H2,1-2H3,(H,27,29)/t14-,16-,19+,22+/m0/s1
InChIKeySLBGFKXDHCBGLL-DBFNBLSLSA-N
MW472.01 g/mol
LogP4.78
Rot. Bonds5

About 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

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 (PubChem CID 98640194) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID98640194
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)N2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O3S/c1-13-21(23(30)31-2)22(15-5-7-17(25)8-6-15)28-18(12-32-24(28)26-13)11-20(29)27-19-10-14-3-4-16(19)9-14/h5-8,12,14,16,19,22H,3-4,9-11H2,1-2H3,(H,27,29)/t14-,16-,19+,22+/m0/s1
InChIKeySLBGFKXDHCBGLL-DBFNBLSLSA-N
XLogP4.78
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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 (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
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 (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 (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356697
propan-2-yl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205979
5-(4-chlorophenyl)-3-[2-(cyclopropylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42833020
ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356756
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904
methyl 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112363
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,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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)N2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is SLBGFKXDHCBGLL-DBFNBLSLSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-13-21(23(30)31-2)22(15-5-7-17(25)8-6-15)28-18(12-32-24(28)26-13)11-20(29)27-19-10-14-3-4-16(19)9-14/h5-8,12,14,16,19,22H,3-4,9-11H2,1-2H3,(H,27,29)/t14-,16-,19+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.01 g/mol, XLogP of 4.78, 5 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,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 is sourced from PubChem (CID 98640194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).