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

C28H36N4O4S — CID 46111969

IUPAC2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C4CCCC4)CC3)N2C1c1ccccc1
InChIInChI=1S/C28H36N4O4S/c1-20-25(27(34)36-17-16-35-2)26(21-8-4-3-5-9-21)32-23(19-37-28(32)29-20)18-24(33)31-14-12-30(13-15-31)22-10-6-7-11-22/h3-5,8-9,19,22,26H,6-7,10-18H2,1-2H3
InChIKeyFNPGSODFRDYXFT-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.93
Rot. Bonds8

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

2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46111969) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46111969
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C4CCCC4)CC3)N2C1c1ccccc1
InChIInChI=1S/C28H36N4O4S/c1-20-25(27(34)36-17-16-35-2)26(21-8-4-3-5-9-21)32-23(19-37-28(32)29-20)18-24(33)31-14-12-30(13-15-31)22-10-6-7-11-22/h3-5,8-9,19,22,26H,6-7,10-18H2,1-2H3
InChIKeyFNPGSODFRDYXFT-UHFFFAOYSA-N
XLogP3.93
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46111969) is 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C4CCCC4)CC3)N2C1c1ccccc1.
What is the InChIKey of 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FNPGSODFRDYXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-20-25(27(34)36-17-16-35-2)26(21-8-4-3-5-9-21)32-23(19-37-28(32)29-20)18-24(33)31-14-12-30(13-15-31)22-10-6-7-11-22/h3-5,8-9,19,22,26H,6-7,10-18H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46111969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).