tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H33N3O6S — CID 98356133

IUPACtert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)cc1OC
InChIInChI=1S/C26H33N3O6S/c1-16-22(24(31)35-26(2,3)4)23(17-7-8-19(32-5)20(13-17)33-6)29-18(15-36-25(29)27-16)14-21(30)28-9-11-34-12-10-28/h7-8,13,15,23H,9-12,14H2,1-6H3/t23-/m1/s1
InChIKeyUOQVIBSOINGDLU-HSZRJFAPSA-N
MW515.63 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356133) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98356133
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Nametert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)cc1OC
InChIInChI=1S/C26H33N3O6S/c1-16-22(24(31)35-26(2,3)4)23(17-7-8-19(32-5)20(13-17)33-6)29-18(15-36-25(29)27-16)14-21(30)28-9-11-34-12-10-28/h7-8,13,15,23H,9-12,14H2,1-6H3/t23-/m1/s1
InChIKeyUOQVIBSOINGDLU-HSZRJFAPSA-N
XLogP3.87
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-5-(2-fluorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234224
tert-butyl (5R)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357066
propan-2-yl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373355
propan-2-yl (5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373354
methyl (5R)-5-(2,5-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356177
methyl 5-(3,5-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829083
2-methoxyethyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98175043
tert-butyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831695
propan-2-yl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356161
benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829994
(5R)-5-(4-chlorophenyl)-N,N,7-trimethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98422884
(5R)-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98356117

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356133) is tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)N4CCOCC4)N32)cc1OC.
What is the InChIKey of tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UOQVIBSOINGDLU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-16-22(24(31)35-26(2,3)4)23(17-7-8-19(32-5)20(13-17)33-6)29-18(15-36-25(29)27-16)14-21(30)28-9-11-34-12-10-28/h7-8,13,15,23H,9-12,14H2,1-6H3/t23-/m1/s1.
What are the key properties of tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).