ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

C19H22N8O3S — CID 72719813

IUPACethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)nc1C
InChIInChI=1S/C19H22N8O3S/c1-3-30-18(29)16-12(2)24-19(31-16)25-17(28)13-4-6-26(7-5-13)14-8-15(22-10-21-14)27-11-20-9-23-27/h8-11,13H,3-7H2,1-2H3,(H,24,25,28)
InChIKeyJGUWFPXOJSVBNL-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.85
Rot. Bonds6

About ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 72719813) has the molecular formula C19H22N8O3S and a molecular weight of 442.51 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID72719813
Molecular FormulaC19H22N8O3S
Molecular Weight442.51 g/mol
Exact Mass442.15
IUPAC Nameethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)nc1C
InChIInChI=1S/C19H22N8O3S/c1-3-30-18(29)16-12(2)24-19(31-16)25-17(28)13-4-6-26(7-5-13)14-8-15(22-10-21-14)27-11-20-9-23-27/h8-11,13H,3-7H2,1-2H3,(H,24,25,28)
InChIKeyJGUWFPXOJSVBNL-UHFFFAOYSA-N
XLogP1.85
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 72719813) is ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JGUWFPXOJSVBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3S/c1-3-30-18(29)16-12(2)24-19(31-16)25-17(28)13-4-6-26(7-5-13)14-8-15(22-10-21-14)27-11-20-9-23-27/h8-11,13H,3-7H2,1-2H3,(H,24,25,28).
What are the key properties of ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 72719813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).