3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole

C17H19N7OS — CID 163352124

IUPAC3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN(c3nccc(-c4ccncc4)n3)CC2)n1
InChIInChI=1S/C17H19N7OS/c1-25-12-15-21-17(26-22-15)24-10-8-23(9-11-24)16-19-7-4-14(20-16)13-2-5-18-6-3-13/h2-7H,8-12H2,1H3
InChIKeyOJBJYBFMDDPESE-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.86
Rot. Bonds5

About 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole

3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 163352124) has the molecular formula C17H19N7OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID163352124
Molecular FormulaC17H19N7OS
Molecular Weight369.45 g/mol
Exact Mass369.14
IUPAC Name3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCN(c3nccc(-c4ccncc4)n3)CC2)n1
InChIInChI=1S/C17H19N7OS/c1-25-12-15-21-17(26-22-15)24-10-8-23(9-11-24)16-19-7-4-14(20-16)13-2-5-18-6-3-13/h2-7H,8-12H2,1H3
InChIKeyOJBJYBFMDDPESE-UHFFFAOYSA-N
XLogP1.86
TPSA80.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole (CID 163352124) is 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole is COCc1nsc(N2CCN(c3nccc(-c4ccncc4)n3)CC2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is OJBJYBFMDDPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7OS/c1-25-12-15-21-17(26-22-15)24-10-8-23(9-11-24)16-19-7-4-14(20-16)13-2-5-18-6-3-13/h2-7H,8-12H2,1H3.
What are the key properties of 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole?
3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 369.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[4-(4-pyridin-4-ylpyrimidin-2-yl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 163352124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).