methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H33N3O3S — CID 46112137

IUPACmethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cc(C)ccc2C)N2C(CC(=O)NC3CCCCC3)=CSC2=N1
InChIInChI=1S/C26H33N3O3S/c1-5-21-23(25(31)32-4)24(20-13-16(2)11-12-17(20)3)29-19(15-33-26(29)28-21)14-22(30)27-18-9-7-6-8-10-18/h11-13,15,18,24H,5-10,14H2,1-4H3,(H,27,30)
InChIKeyJCWJAEGZGXROOC-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.28
Rot. Bonds6

About methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112137) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112137
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Namemethyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cc(C)ccc2C)N2C(CC(=O)NC3CCCCC3)=CSC2=N1
InChIInChI=1S/C26H33N3O3S/c1-5-21-23(25(31)32-4)24(20-13-16(2)11-12-17(20)3)29-19(15-33-26(29)28-21)14-22(30)27-18-9-7-6-8-10-18/h11-13,15,18,24H,5-10,14H2,1-4H3,(H,27,30)
InChIKeyJCWJAEGZGXROOC-UHFFFAOYSA-N
XLogP5.28
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112137) is methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cc(C)ccc2C)N2C(CC(=O)NC3CCCCC3)=CSC2=N1.
What is the InChIKey of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JCWJAEGZGXROOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-5-21-23(25(31)32-4)24(20-13-16(2)11-12-17(20)3)29-19(15-33-26(29)28-21)14-22(30)27-18-9-7-6-8-10-18/h11-13,15,18,24H,5-10,14H2,1-4H3,(H,27,30).
What are the key properties of methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 467.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).