2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H26N4OS — CID 171995850

IUPAC2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CC1CCN(c2nc(C3CC3)ns2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N4OS/c26-19(25-12-9-16-3-1-2-4-18(16)14-25)13-15-7-10-24(11-8-15)21-22-20(23-27-21)17-5-6-17/h1-4,15,17H,5-14H2
InChIKeySNOHNAAGBCYSOU-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.61
Rot. Bonds4

About 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 171995850) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID171995850
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CC1CCN(c2nc(C3CC3)ns2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N4OS/c26-19(25-12-9-16-3-1-2-4-18(16)14-25)13-15-7-10-24(11-8-15)21-22-20(23-27-21)17-5-6-17/h1-4,15,17H,5-14H2
InChIKeySNOHNAAGBCYSOU-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 171993197
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 171994804
2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171999613
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171994769
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
CID 171994060
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]ethanone
CID 171994054
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]ethanone
CID 171998439
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]ethanone
CID 171996345
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119669639
2-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995507
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 171995850) is 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CC1CCN(c2nc(C3CC3)ns2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is SNOHNAAGBCYSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-19(25-12-9-16-3-1-2-4-18(16)14-25)13-15-7-10-24(11-8-15)21-22-20(23-27-21)17-5-6-17/h1-4,15,17H,5-14H2.
What are the key properties of 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 382.53 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 171995850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).