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

C32H37N3O4S — CID 42827845

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

ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827845) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 g/mol. Its IUPAC name is ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42827845
• Molecular Formula: C32H37N3O4S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.25
• IUPAC Name: ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCCCC3)N2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C32H37N3O4S/c1-4-38-31(37)29-22(2)33-32-35(26(21-40-32)19-28(36)34(3)25-15-9-6-10-16-25)30(29)24-14-11-17-27(18-24)39-20-23-12-7-5-8-13-23/h5,7-8,11-14,17-18,21,25,30H,4,6,9-10,15-16,19-20H2,1-3H3
• InChIKey: XQSSRUKBNRKLAZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827845) is ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)C3CCCCC3)N2C1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XQSSRUKBNRKLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-4-38-31(37)29-22(2)33-32-35(26(21-40-32)19-28(36)34(3)25-15-9-6-10-16-25)30(29)24-14-11-17-27(18-24)39-20-23-12-7-5-8-13-23/h5,7-8,11-14,17-18,21,25,30H,4,6,9-10,15-16,19-20H2,1-3H3.

What are the key properties of ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.73 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).