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

C28H29N3O4S — CID 42829994

IUPACbenzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1
InChIInChI=1S/C28H29N3O4S/c1-19-8-10-22(11-9-19)26-25(27(33)35-17-21-6-4-3-5-7-21)20(2)29-28-31(26)23(18-36-28)16-24(32)30-12-14-34-15-13-30/h3-11,18,26H,12-17H2,1-2H3
InChIKeyCDPPKWUBEJQAMJ-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.56
Rot. Bonds6

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

benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42829994) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42829994
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Namebenzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1
InChIInChI=1S/C28H29N3O4S/c1-19-8-10-22(11-9-19)26-25(27(33)35-17-21-6-4-3-5-7-21)20(2)29-28-31(26)23(18-36-28)16-24(32)30-12-14-34-15-13-30/h3-11,18,26H,12-17H2,1-2H3
InChIKeyCDPPKWUBEJQAMJ-UHFFFAOYSA-N
XLogP4.56
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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 7-methyl-5-(4-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829290
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
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
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
(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 (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98373383
ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98308981
ethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829285

Frequently Asked Questions

What is the IUPAC name of benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)cc2)N2C(CC(=O)N3CCOCC3)=CSC2=N1.
What is the InChIKey of benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CDPPKWUBEJQAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-19-8-10-22(11-9-19)26-25(27(33)35-17-21-6-4-3-5-7-21)20(2)29-28-31(26)23(18-36-28)16-24(32)30-12-14-34-15-13-30/h3-11,18,26H,12-17H2,1-2H3.
What are the key properties of benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-methyl-5-(4-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42829994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).