5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole

C8H13ClN4S — CID 43408455

IUPAC5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole
SMILESCN1CCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C8H13ClN4S/c1-12-2-4-13(5-3-12)6-7-8(9)14-11-10-7/h2-6H2,1H3
InChIKeyAOSDECJHKZNPIE-UHFFFAOYSA-N
MW232.74 g/mol
LogP0.94
Rot. Bonds2

About 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole

5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole (PubChem CID 43408455) has the molecular formula C8H13ClN4S and a molecular weight of 232.74 g/mol. Its IUPAC name is 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole
PubChem CID43408455
Molecular FormulaC8H13ClN4S
Molecular Weight232.74 g/mol
Exact Mass232.05
IUPAC Name5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole
SMILESCN1CCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C8H13ClN4S/c1-12-2-4-13(5-3-12)6-7-8(9)14-11-10-7/h2-6H2,1H3
InChIKeyAOSDECJHKZNPIE-UHFFFAOYSA-N
XLogP0.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole (CID 43408455) is 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole is CN1CCN(Cc2nnsc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole?
The InChIKey is AOSDECJHKZNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4S/c1-12-2-4-13(5-3-12)6-7-8(9)14-11-10-7/h2-6H2,1H3.
What are the key properties of 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole?
5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole has a molecular weight of 232.74 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiadiazole is sourced from PubChem (CID 43408455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).