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

C20H17N3O3S — CID 56944680

IUPAC[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1csc(Nc2ccc3c(c2)OCO3)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17N3O3S/c24-19(23-8-7-13-3-1-2-4-14(13)10-23)16-11-27-20(22-16)21-15-5-6-17-18(9-15)26-12-25-17/h1-6,9,11H,7-8,10,12H2,(H,21,22)
InChIKeyJFIIPBIYIJFPEE-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.81
Rot. Bonds3

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

[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 56944680) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID56944680
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1csc(Nc2ccc3c(c2)OCO3)n1)N1CCc2ccccc2C1
InChIInChI=1S/C20H17N3O3S/c24-19(23-8-7-13-3-1-2-4-14(13)10-23)16-11-27-20(22-16)21-15-5-6-17-18(9-15)26-12-25-17/h1-6,9,11H,7-8,10,12H2,(H,21,22)
InChIKeyJFIIPBIYIJFPEE-UHFFFAOYSA-N
XLogP3.81
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk417651A
CID 1096735
CID 71818573
CID 71818573
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)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71818577
[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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 56944680) is [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1csc(Nc2ccc3c(c2)OCO3)n1)N1CCc2ccccc2C1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JFIIPBIYIJFPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-19(23-8-7-13-3-1-2-4-14(13)10-23)16-11-27-20(22-16)21-15-5-6-17-18(9-15)26-12-25-17/h1-6,9,11H,7-8,10,12H2,(H,21,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 379.44 g/mol, XLogP of 3.81, 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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 56944680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).