2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one

C16H16N4OS — CID 164628469

IUPAC2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(c(-c3nn4cc(C)nc4s3)c1)CCN(C)C2=O
InChIInChI=1S/C16H16N4OS/c1-9-6-12(11-4-5-19(3)15(21)13(11)7-9)14-18-20-8-10(2)17-16(20)22-14/h6-8H,4-5H2,1-3H3
InChIKeyQJLCTFMPYPNQCV-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.70
Rot. Bonds1

About 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one

2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 164628469) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID164628469
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc2c(c(-c3nn4cc(C)nc4s3)c1)CCN(C)C2=O
InChIInChI=1S/C16H16N4OS/c1-9-6-12(11-4-5-19(3)15(21)13(11)7-9)14-18-20-8-10(2)17-16(20)22-14/h6-8H,4-5H2,1-3H3
InChIKeyQJLCTFMPYPNQCV-UHFFFAOYSA-N
XLogP2.70
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one (CID 164628469) is 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one is Cc1cc2c(c(-c3nn4cc(C)nc4s3)c1)CCN(C)C2=O.
What is the InChIKey of 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is QJLCTFMPYPNQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-9-6-12(11-4-5-19(3)15(21)13(11)7-9)14-18-20-8-10(2)17-16(20)22-14/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one?
2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 312.40 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 164628469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).