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

C27H26ClN3O4S — CID 98234105

IUPACbenzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1
InChIInChI=1S/C27H26ClN3O4S/c1-18-24(26(33)35-16-19-5-3-2-4-6-19)25(20-7-9-21(28)10-8-20)31-22(17-36-27(31)29-18)15-23(32)30-11-13-34-14-12-30/h2-10,17,25H,11-16H2,1H3/t25-/m1/s1
InChIKeyJSMBXPLYRNLLLD-RUZDIDTESA-N
MW524.04 g/mol
LogP4.91
Rot. Bonds6

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

benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98234105) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98234105
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Namebenzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1
InChIInChI=1S/C27H26ClN3O4S/c1-18-24(26(33)35-16-19-5-3-2-4-6-19)25(20-7-9-21(28)10-8-20)31-22(17-36-27(31)29-18)15-23(32)30-11-13-34-14-12-30/h2-10,17,25H,11-16H2,1H3/t25-/m1/s1
InChIKeyJSMBXPLYRNLLLD-RUZDIDTESA-N
XLogP4.91
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
ethyl (5R)-5-(4-chlorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98233995
benzyl (5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356253
(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
benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828923
benzyl 7-methyl-5-(4-methylphenyl)-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829984
N,N-diethyl-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42827770
benzyl 5-(3-chlorophenyl)-7-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830018
benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828921
(5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98210148
ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234134

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98234105) is benzyl (5R)-5-(4-chlorophenyl)-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 benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1.
What is the InChIKey of benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JSMBXPLYRNLLLD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-18-24(26(33)35-16-19-5-3-2-4-6-19)25(20-7-9-21(28)10-8-20)31-22(17-36-27(31)29-18)15-23(32)30-11-13-34-14-12-30/h2-10,17,25H,11-16H2,1H3/t25-/m1/s1.
What are the key properties of benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.04 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-5-(4-chlorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).