ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate

C17H20N4O3S — CID 55813422

IUPACethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc(-c3ncccn3)nc2C)C1
InChIInChI=1S/C17H20N4O3S/c1-3-24-17(23)12-6-4-9-21(10-12)16(22)13-11(2)20-15(25-13)14-18-7-5-8-19-14/h5,7-8,12H,3-4,6,9-10H2,1-2H3
InChIKeyQQBKDRFEPFPILB-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.32
Rot. Bonds4

About ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate

ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 55813422) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
PubChem CID55813422
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2sc(-c3ncccn3)nc2C)C1
InChIInChI=1S/C17H20N4O3S/c1-3-24-17(23)12-6-4-9-21(10-12)16(22)13-11(2)20-15(25-13)14-18-7-5-8-19-14/h5,7-8,12H,3-4,6,9-10H2,1-2H3
InChIKeyQQBKDRFEPFPILB-UHFFFAOYSA-N
XLogP2.32
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate (CID 55813422) is ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2sc(-c3ncccn3)nc2C)C1.
What is the InChIKey of ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is QQBKDRFEPFPILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-3-24-17(23)12-6-4-9-21(10-12)16(22)13-11(2)20-15(25-13)14-18-7-5-8-19-14/h5,7-8,12H,3-4,6,9-10H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate?
ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 55813422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).