[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H19N3O3S — CID 71818577

IUPAC[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2ccccc2CCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H19N3O3S/c1-13-16-5-3-2-4-14(16)8-9-24(13)20(25)17-11-28-21(23-17)22-15-6-7-18-19(10-15)27-12-26-18/h2-7,10-11,13H,8-9,12H2,1H3,(H,22,23)
InChIKeyAOMYTFOGWHSXRM-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.37
Rot. Bonds3

About [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 71818577) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID71818577
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2ccccc2CCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H19N3O3S/c1-13-16-5-3-2-4-14(16)8-9-24(13)20(25)17-11-28-21(23-17)22-15-6-7-18-19(10-15)27-12-26-18/h2-7,10-11,13H,8-9,12H2,1H3,(H,22,23)
InChIKeyAOMYTFOGWHSXRM-UHFFFAOYSA-N
XLogP4.37
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk417651A
CID 1096735
CID 71818573
CID 71818573
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56944680
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59332297
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
(2,3-Dimethylpiperidin-1-yl)-[2-[(6-fluoro-1,3-benzodioxol-5-yl)amino]-5-methyl-1,3-thiazol-4-yl]methanone
CID 71818433
[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818578
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
CID 1096807
[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 71818579
N-Benzo[1,3]dioxol-5-yl-2-{4-[4-(4-fluoro-phenyl)-thiazol-2-yl]-piperazin-1-yl}-acetamide
CID 647105
N-Benzo[1,3]dioxol-5-yl-2-{4-[4-(3-methoxy-phenyl)-thiazol-2-yl]-piperazin-1-yl}-acetamide
CID 647738

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 71818577) is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2ccccc2CCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is AOMYTFOGWHSXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-13-16-5-3-2-4-14(16)8-9-24(13)20(25)17-11-28-21(23-17)22-15-6-7-18-19(10-15)27-12-26-18/h2-7,10-11,13H,8-9,12H2,1H3,(H,22,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 393.47 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 71818577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).