methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H32N4O4S — CID 98388472

IUPACmethyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)N3CCN(CCOC)CC3)=CSC2=N1
InChIInChI=1S/C25H32N4O4S/c1-4-20-22(24(31)33-3)23(18-8-6-5-7-9-18)29-19(17-34-25(29)26-20)16-21(30)28-12-10-27(11-13-28)14-15-32-2/h5-9,17,23H,4,10-16H2,1-3H3/t23-/m1/s1
InChIKeyBADVAYMICWBTOH-HSZRJFAPSA-N
MW484.62 g/mol
LogP3.01
Rot. Bonds8

About methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98388472) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98388472
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Namemethyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)N3CCN(CCOC)CC3)=CSC2=N1
InChIInChI=1S/C25H32N4O4S/c1-4-20-22(24(31)33-3)23(18-8-6-5-7-9-18)29-19(17-34-25(29)26-20)16-21(30)28-12-10-27(11-13-28)14-15-32-2/h5-9,17,23H,4,10-16H2,1-3H3/t23-/m1/s1
InChIKeyBADVAYMICWBTOH-HSZRJFAPSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882574
methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293307
methyl (5R)-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356072
methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112058
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112020
methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98210200
methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293351
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
methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882532
methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98174927
methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112053
methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98174915

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98388472) is methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)N3CCN(CCOC)CC3)=CSC2=N1.
What is the InChIKey of methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BADVAYMICWBTOH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-4-20-22(24(31)33-3)23(18-8-6-5-7-9-18)29-19(17-34-25(29)26-20)16-21(30)28-12-10-27(11-13-28)14-15-32-2/h5-9,17,23H,4,10-16H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98388472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).