[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone

C13H13N3O2S — CID 91649017

IUPAC[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CCc2ccccc2C1CO
InChIInChI=1S/C13H13N3O2S/c17-8-12-10-4-2-1-3-9(10)5-6-16(12)13(18)11-7-14-19-15-11/h1-4,7,12,17H,5-6,8H2
InChIKeyYGBJSMFKNRYVFT-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.27
Rot. Bonds2

About [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone

[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone (PubChem CID 91649017) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone.

Molecular Properties

Compound Name[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
PubChem CID91649017
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
SMILESO=C(c1cnsn1)N1CCc2ccccc2C1CO
InChIInChI=1S/C13H13N3O2S/c17-8-12-10-4-2-1-3-9(10)5-6-16(12)13(18)11-7-14-19-15-11/h1-4,7,12,17H,5-6,8H2
InChIKeyYGBJSMFKNRYVFT-UHFFFAOYSA-N
XLogP1.27
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The IUPAC name of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone (CID 91649017) is [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone.
What is the SMILES notation for [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The canonical SMILES for [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone is O=C(c1cnsn1)N1CCc2ccccc2C1CO.
What is the InChIKey of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
The InChIKey is YGBJSMFKNRYVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-8-12-10-4-2-1-3-9(10)5-6-16(12)13(18)11-7-14-19-15-11/h1-4,7,12,17H,5-6,8H2.
What are the key properties of [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone?
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone has a molecular weight of 275.33 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone is sourced from PubChem (CID 91649017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).