(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

C20H18FN3O2S — CID 166192968

IUPAC(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCc4cccc(F)c4C3)cs2)cc1
InChIInChI=1S/C20H18FN3O2S/c1-26-15-7-5-14(6-8-15)22-20-23-18(12-27-20)19(25)24-10-9-13-3-2-4-17(21)16(13)11-24/h2-8,12H,9-11H2,1H3,(H,22,23)
InChIKeyLRPSPRBJHBEVFY-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.23
Rot. Bonds4

About (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (PubChem CID 166192968) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
PubChem CID166192968
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCc4cccc(F)c4C3)cs2)cc1
InChIInChI=1S/C20H18FN3O2S/c1-26-15-7-5-14(6-8-15)22-20-23-18(12-27-20)19(25)24-10-9-13-3-2-4-17(21)16(13)11-24/h2-8,12H,9-11H2,1H3,(H,22,23)
InChIKeyLRPSPRBJHBEVFY-UHFFFAOYSA-N
XLogP4.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 166218925
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]methanone
CID 90510150
3,4-dihydro-1H-isoquinolin-2-yl-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]methanone
CID 4676910
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]methanone
CID 90509931
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488881
[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
CID 136546604
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876899
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 46079079
(3S)-N-(4-fluorophenyl)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 93305453
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 46079084
(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
CID 16955179
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109087925

Frequently Asked Questions

What is the IUPAC name of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (CID 166192968) is (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is COc1ccc(Nc2nc(C(=O)N3CCc4cccc(F)c4C3)cs2)cc1.
What is the InChIKey of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The InChIKey is LRPSPRBJHBEVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-26-15-7-5-14(6-8-15)22-20-23-18(12-27-20)19(25)24-10-9-13-3-2-4-17(21)16(13)11-24/h2-8,12H,9-11H2,1H3,(H,22,23).
What are the key properties of (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 166192968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).