ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate

C20H22N4O3S — CID 1462076

IUPACethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c(-c4ccc(OC)cc4)nsc23)CC1
InChIInChI=1S/C20H22N4O3S/c1-3-27-20(25)14-8-10-24(11-9-14)19-18-17(21-12-22-19)16(23-28-18)13-4-6-15(26-2)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyXEYZFULYHOODLX-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.54
Rot. Bonds5

About ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate

ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate (PubChem CID 1462076) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate
PubChem CID1462076
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c(-c4ccc(OC)cc4)nsc23)CC1
InChIInChI=1S/C20H22N4O3S/c1-3-27-20(25)14-8-10-24(11-9-14)19-18-17(21-12-22-19)16(23-28-18)13-4-6-15(26-2)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyXEYZFULYHOODLX-UHFFFAOYSA-N
XLogP3.54
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-4-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 3299993
3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 1468978
3-(4-methoxyphenyl)-7-[(2R)-2-methylpiperidin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 1462060
3-(4-methoxyphenyl)-7-[4-(4-nitrophenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 3219872
N-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 1462091
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 1462179
ethyl 1-[1-[3-(4-methoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carbonyl]piperidine-3-carboxylate
CID 46364284
ethyl 1-[6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
CID 46097541
ethyl 1-[6-(4-methylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 42806339
1-(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)piperidin-4-ol
CID 1462037
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate (CID 1462076) is ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c(-c4ccc(OC)cc4)nsc23)CC1.
What is the InChIKey of ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate?
The InChIKey is XEYZFULYHOODLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-27-20(25)14-8-10-24(11-9-14)19-18-17(21-12-22-19)16(23-28-18)13-4-6-15(26-2)7-5-13/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate?
ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 1462076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).