3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole

C14H16N4S — CID 121183740

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole
SMILESc1ccc2c(c1)CCN(C1CN(c3cnsn3)C1)C2
InChIInChI=1S/C14H16N4S/c1-2-4-12-8-17(6-5-11(12)3-1)13-9-18(10-13)14-7-15-19-16-14/h1-4,7,13H,5-6,8-10H2
InChIKeyOPGQXSQYZNJPNK-UHFFFAOYSA-N
MW272.38 g/mol
LogP1.78
Rot. Bonds2

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole (PubChem CID 121183740) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole
PubChem CID121183740
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole
SMILESc1ccc2c(c1)CCN(C1CN(c3cnsn3)C1)C2
InChIInChI=1S/C14H16N4S/c1-2-4-12-8-17(6-5-11(12)3-1)13-9-18(10-13)14-7-15-19-16-14/h1-4,7,13H,5-6,8-10H2
InChIKeyOPGQXSQYZNJPNK-UHFFFAOYSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-pyrazin-2-ylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121183729
2-(azetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 62785737
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153744
2-(1-pyridin-3-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153642
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 121153523
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 121017119
2-(1-phenylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 162625354
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
5-(1-pyrimidin-2-ylazetidin-3-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 138988858

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole (CID 121183740) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole is c1ccc2c(c1)CCN(C1CN(c3cnsn3)C1)C2.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole?
The InChIKey is OPGQXSQYZNJPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-2-4-12-8-17(6-5-11(12)3-1)13-9-18(10-13)14-7-15-19-16-14/h1-4,7,13H,5-6,8-10H2.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole has a molecular weight of 272.38 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 121183740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).