3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone

C13H13N3OS — CID 71807125

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone
SMILESCc1nsc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C13H13N3OS/c1-9-14-12(18-15-9)13(17)16-7-6-10-4-2-3-5-11(10)8-16/h2-5H,6-8H2,1H3
InChIKeyDHXNFCVYOCVFHV-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.05
Rot. Bonds1

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

3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone (PubChem CID 71807125) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone
PubChem CID71807125
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone
SMILESCc1nsc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C13H13N3OS/c1-9-14-12(18-15-9)13(17)16-7-6-10-4-2-3-5-11(10)8-16/h2-5H,6-8H2,1H3
InChIKeyDHXNFCVYOCVFHV-UHFFFAOYSA-N
XLogP2.05
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-phenethyl-1,2,4-thiadiazole-5-carboxamide
CID 71807156
3-methyl-N-(3-phenylpropyl)-1,2,4-thiadiazole-5-carboxamide
CID 71807159
N-(2,6-difluorobenzyl)-3-methyl-1,2,4-thiadiazole-5-carboxamide
CID 71807165
N-[(4-fluorophenyl)methyl]-2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetamide
CID 71983386
N-benzyl-N-(2-hydroxyethyl)-3-methyl-1,2,4-thiadiazole-5-carboxamide
CID 71807108
(4-Benzylpiperidin-1-yl)(3-methyl-1,2,4-thiadiazol-5-yl)methanone
CID 71807116
3-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-5-methyl-1,2,4-oxadiazole
CID 119106355
(3R)-N-cyclopropyl-2-[[5-(dimethylamino)-1,2,4-thiadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 136583135
1-[(4-Fluorophenyl)methyl]-5-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one
CID 155227288
1-[(4-Fluorophenyl)methyl]-3-imino-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-2-one
CID 155227400
[(1R)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazol-3-yl]methanone
CID 178621863
[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-methyl-5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazol-3-yl]methanone
CID 178621883

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone (CID 71807125) is 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone is Cc1nsc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
The InChIKey is DHXNFCVYOCVFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-14-12(18-15-9)13(17)16-7-6-10-4-2-3-5-11(10)8-16/h2-5H,6-8H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone has a molecular weight of 259.33 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)methanone is sourced from PubChem (CID 71807125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).