ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate

C19H20N4O2S2 — CID 51595573

IUPACethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(-c3ccsc3)c(-c3nccs3)n2)C1
InChIInChI=1S/C19H20N4O2S2/c1-2-25-18(24)13-4-3-7-23(11-13)19-21-10-15(14-5-8-26-12-14)16(22-19)17-20-6-9-27-17/h5-6,8-10,12-13H,2-4,7,11H2,1H3/t13-/m1/s1
InChIKeyUDAUSBFTGYSUNG-CYBMUJFWSA-N
MW400.53 g/mol
LogP4.11
Rot. Bonds5

About ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate

ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 51595573) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID51595573
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Nameethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(-c3ccsc3)c(-c3nccs3)n2)C1
InChIInChI=1S/C19H20N4O2S2/c1-2-25-18(24)13-4-3-7-23(11-13)19-21-10-15(14-5-8-26-12-14)16(22-19)17-20-6-9-27-17/h5-6,8-10,12-13H,2-4,7,11H2,1H3/t13-/m1/s1
InChIKeyUDAUSBFTGYSUNG-CYBMUJFWSA-N
XLogP4.11
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 171989103
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 175268525
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
ethyl 1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 171989237
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate (CID 51595573) is ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2ncc(-c3ccsc3)c(-c3nccs3)n2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is UDAUSBFTGYSUNG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-2-25-18(24)13-4-3-7-23(11-13)19-21-10-15(14-5-8-26-12-14)16(22-19)17-20-6-9-27-17/h5-6,8-10,12-13H,2-4,7,11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 51595573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).