2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C19H24N4OS — CID 1140083

IUPAC2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCCCC3)n21
InChIInChI=1S/C19H24N4OS/c1-19(2)12-14-8-4-5-9-15(14)17-20-21-18(23(17)19)25-13-16(24)22-10-6-3-7-11-22/h4-5,8-9H,3,6-7,10-13H2,1-2H3
InChIKeyBPPNQJZDGGJBDT-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.34
Rot. Bonds3

About 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1140083) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1140083
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCCCC3)n21
InChIInChI=1S/C19H24N4OS/c1-19(2)12-14-8-4-5-9-15(14)17-20-21-18(23(17)19)25-13-16(24)22-10-6-3-7-11-22/h4-5,8-9H,3,6-7,10-13H2,1-2H3
InChIKeyBPPNQJZDGGJBDT-UHFFFAOYSA-N
XLogP3.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 1140083) is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is CC1(C)Cc2ccccc2-c2nnc(SCC(=O)N3CCCCC3)n21.
What is the InChIKey of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is BPPNQJZDGGJBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-19(2)12-14-8-4-5-9-15(14)17-20-21-18(23(17)19)25-13-16(24)22-10-6-3-7-11-22/h4-5,8-9H,3,6-7,10-13H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 356.50 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1140083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).