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

C12H19ClN4S — CID 113237768

IUPAC5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole
SMILESCC1CN2CCCCC2CN1Cc1nnsc1Cl
InChIInChI=1S/C12H19ClN4S/c1-9-6-16-5-3-2-4-10(16)7-17(9)8-11-12(13)18-15-14-11/h9-10H,2-8H2,1H3
InChIKeyNETDVKBSWXVLAA-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.25
Rot. Bonds2

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

5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole (PubChem CID 113237768) has the molecular formula C12H19ClN4S and a molecular weight of 286.83 g/mol. Its IUPAC name is 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole
PubChem CID113237768
Molecular FormulaC12H19ClN4S
Molecular Weight286.83 g/mol
Exact Mass286.10
IUPAC Name5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole
SMILESCC1CN2CCCCC2CN1Cc1nnsc1Cl
InChIInChI=1S/C12H19ClN4S/c1-9-6-16-5-3-2-4-10(16)7-17(9)8-11-12(13)18-15-14-11/h9-10H,2-8H2,1H3
InChIKeyNETDVKBSWXVLAA-UHFFFAOYSA-N
XLogP2.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole (CID 113237768) is 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole is CC1CN2CCCCC2CN1Cc1nnsc1Cl.
What is the InChIKey of 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole?
The InChIKey is NETDVKBSWXVLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4S/c1-9-6-16-5-3-2-4-10(16)7-17(9)8-11-12(13)18-15-14-11/h9-10H,2-8H2,1H3.
What are the key properties of 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole?
5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole has a molecular weight of 286.83 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]thiadiazole is sourced from PubChem (CID 113237768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).