3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole

C11H17ClN4S — CID 79925111

IUPAC3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole
SMILESCC1CN2CCCCC2CN1c1nsnc1Cl
InChIInChI=1S/C11H17ClN4S/c1-8-6-15-5-3-2-4-9(15)7-16(8)11-10(12)13-17-14-11/h8-9H,2-7H2,1H3
InChIKeyUUEQPSQDOFVFRF-UHFFFAOYSA-N
MW272.81 g/mol
LogP2.25
Rot. Bonds1

About 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole

3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole (PubChem CID 79925111) has the molecular formula C11H17ClN4S and a molecular weight of 272.81 g/mol. Its IUPAC name is 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole
PubChem CID79925111
Molecular FormulaC11H17ClN4S
Molecular Weight272.81 g/mol
Exact Mass272.09
IUPAC Name3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole
SMILESCC1CN2CCCCC2CN1c1nsnc1Cl
InChIInChI=1S/C11H17ClN4S/c1-8-6-15-5-3-2-4-9(15)7-16(8)11-10(12)13-17-14-11/h8-9H,2-7H2,1H3
InChIKeyUUEQPSQDOFVFRF-UHFFFAOYSA-N
XLogP2.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole (CID 79925111) is 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole is CC1CN2CCCCC2CN1c1nsnc1Cl.
What is the InChIKey of 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole?
The InChIKey is UUEQPSQDOFVFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4S/c1-8-6-15-5-3-2-4-9(15)7-16(8)11-10(12)13-17-14-11/h8-9H,2-7H2,1H3.
What are the key properties of 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole?
3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole has a molecular weight of 272.81 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 79925111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).