5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole

C14H18ClN5OS — CID 71891331

IUPAC5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole
SMILESCOCc1nccc(C2CCCN(Cc3nnsc3Cl)C2)n1
InChIInChI=1S/C14H18ClN5OS/c1-21-9-13-16-5-4-11(17-13)10-3-2-6-20(7-10)8-12-14(15)22-19-18-12/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCJRCJXAHWCTNAX-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.51
Rot. Bonds5

About 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole

5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole (PubChem CID 71891331) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole
PubChem CID71891331
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC Name5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole
SMILESCOCc1nccc(C2CCCN(Cc3nnsc3Cl)C2)n1
InChIInChI=1S/C14H18ClN5OS/c1-21-9-13-16-5-4-11(17-13)10-3-2-6-20(7-10)8-12-14(15)22-19-18-12/h4-5,10H,2-3,6-9H2,1H3
InChIKeyCJRCJXAHWCTNAX-UHFFFAOYSA-N
XLogP2.51
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole (CID 71891331) is 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole is COCc1nccc(C2CCCN(Cc3nnsc3Cl)C2)n1.
What is the InChIKey of 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole?
The InChIKey is CJRCJXAHWCTNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-21-9-13-16-5-4-11(17-13)10-3-2-6-20(7-10)8-12-14(15)22-19-18-12/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole?
5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole has a molecular weight of 339.85 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole is sourced from PubChem (CID 71891331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).