(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C16H19N3OS — CID 99796051

IUPAC(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCC[C@H]1c2ccccc2CCN1C(=O)c1snnc1C
InChIInChI=1S/C16H19N3OS/c1-3-6-14-13-8-5-4-7-12(13)9-10-19(14)16(20)15-11(2)17-18-21-15/h4-5,7-8,14H,3,6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyVSNLXGWWLRSHBV-AWEZNQCLSA-N
MW301.42 g/mol
LogP3.39
Rot. Bonds3

About (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 99796051) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID99796051
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCC[C@H]1c2ccccc2CCN1C(=O)c1snnc1C
InChIInChI=1S/C16H19N3OS/c1-3-6-14-13-8-5-4-7-12(13)9-10-19(14)16(20)15-11(2)17-18-21-15/h4-5,7-8,14H,3,6,9-10H2,1-2H3/t14-/m0/s1
InChIKeyVSNLXGWWLRSHBV-AWEZNQCLSA-N
XLogP3.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

4-[(1R)-1-propyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 95330584
[5-(methoxymethyl)-1,2-oxazol-3-yl]-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75374453
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216
2-[1-(methylsulfonylmethyl)cyclopropyl]-1-(1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 84585617
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
(4-methylthiadiazol-5-yl)-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 25380199
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 91649017
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
2-(1-ethyltriazol-4-yl)-1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136564721
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 99822714
[4-(bromomethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 80678677

Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 99796051) is (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCC[C@H]1c2ccccc2CCN1C(=O)c1snnc1C.
What is the InChIKey of (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VSNLXGWWLRSHBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-3-6-14-13-8-5-4-7-12(13)9-10-19(14)16(20)15-11(2)17-18-21-15/h4-5,7-8,14H,3,6,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 301.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiadiazol-5-yl)-[(1S)-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 99796051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).