[2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H17N3OS — CID 7679406

IUPAC[2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cccnc1-c1nc2ccccc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C22H17N3OS/c26-22(25-13-11-15-6-1-2-7-16(15)14-25)17-8-5-12-23-20(17)21-24-18-9-3-4-10-19(18)27-21/h1-10,12H,11,13-14H2
InChIKeyZQDRHXZATYMLIJ-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.56
Rot. Bonds2

About [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 7679406) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID7679406
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name[2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cccnc1-c1nc2ccccc2s1)N1CCc2ccccc2C1
InChIInChI=1S/C22H17N3OS/c26-22(25-13-11-15-6-1-2-7-16(15)14-25)17-8-5-12-23-20(17)21-24-18-9-3-4-10-19(18)27-21/h1-10,12H,11,13-14H2
InChIKeyZQDRHXZATYMLIJ-UHFFFAOYSA-N
XLogP4.56
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2-hydrazinyl-3-pyridinyl)methanone
CID 62248301
2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 18858890
2-(1,3-benzothiazol-2-yl)-N',N'-diphenylpyridine-3-carbohydrazide
CID 18858913
2-(1,3-benzothiazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)pyridine-3-carboxamide
CID 7631874
(2-chloro-3-pyridinyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 61053366
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
CID 18858955
2-(1,3-benzothiazol-2-yl)-N-benzyl-N-methylpyridine-3-carboxamide
CID 7708389
3,4-dihydro-1H-isoquinolin-2-yl(pyridazin-3-yl)methanone
CID 110852369
2-(1,3-benzothiazol-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 18858969
1,3-benzothiazol-2-yl-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 122245114

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 7679406) is [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cccnc1-c1nc2ccccc2s1)N1CCc2ccccc2C1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZQDRHXZATYMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-22(25-13-11-15-6-1-2-7-16(15)14-25)17-8-5-12-23-20(17)21-24-18-9-3-4-10-19(18)27-21/h1-10,12H,11,13-14H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 371.47 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 7679406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).