ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

C20H23N5O2S — CID 46889132

IUPACethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCC(C)CC2)[nH]n1
InChIInChI=1S/C20H23N5O2S/c1-3-27-20(26)16-11-15(23-24-16)17-18(25-9-6-13(2)7-10-25)22-19(28-17)14-5-4-8-21-12-14/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3,(H,23,24)
InChIKeyRDYRKYIFKVXFQA-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.01
Rot. Bonds5

About ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (PubChem CID 46889132) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
PubChem CID46889132
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Nameethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCC(C)CC2)[nH]n1
InChIInChI=1S/C20H23N5O2S/c1-3-27-20(26)16-11-15(23-24-16)17-18(25-9-6-13(2)7-10-25)22-19(28-17)14-5-4-8-21-12-14/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3,(H,23,24)
InChIKeyRDYRKYIFKVXFQA-UHFFFAOYSA-N
XLogP4.01
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (CID 46889132) is ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2N2CCC(C)CC2)[nH]n1.
What is the InChIKey of ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is RDYRKYIFKVXFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-27-20(26)16-11-15(23-24-16)17-18(25-9-6-13(2)7-10-25)22-19(28-17)14-5-4-8-21-12-14/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4-methylpiperidin-1-yl)-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 46889132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).