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

C20H17F2N3OS — CID 88563712

IUPAC[2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1sc(Nc2ccc(F)cc2F)nc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H17F2N3OS/c1-12-18(19(26)25-9-8-13-4-2-3-5-14(13)11-25)24-20(27-12)23-17-7-6-15(21)10-16(17)22/h2-7,10H,8-9,11H2,1H3,(H,23,24)
InChIKeyBFXYWUCPSFVITC-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.67
Rot. Bonds3

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

[2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 88563712) has the molecular formula C20H17F2N3OS and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID88563712
Molecular FormulaC20H17F2N3OS
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC Name[2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1sc(Nc2ccc(F)cc2F)nc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H17F2N3OS/c1-12-18(19(26)25-9-8-13-4-2-3-5-14(13)11-25)24-20(27-12)23-17-7-6-15(21)10-16(17)22/h2-7,10H,8-9,11H2,1H3,(H,23,24)
InChIKeyBFXYWUCPSFVITC-UHFFFAOYSA-N
XLogP4.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[2-(2,4-dimethylanilino)-5-methyl-1,3-thiazol-4-yl]methanone
CID 88563713
3,4-dihydro-1H-isoquinolin-2-yl-[5-fluoro-2-(2-fluoroanilino)-1,3-thiazol-4-yl]methanone
CID 56944491
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)methanone
CID 110648378
2-(2,4-difluoroanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 109000108
3,4-dihydro-1H-isoquinolin-2-yl-[2-(4-fluoroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109330639
[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371759
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306601
[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2S,3S)-2,3-dimethylpiperidin-1-yl]methanone
CID 71818575
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832
[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 69248880

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 88563712) is [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1sc(Nc2ccc(F)cc2F)nc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BFXYWUCPSFVITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3OS/c1-12-18(19(26)25-9-8-13-4-2-3-5-14(13)11-25)24-20(27-12)23-17-7-6-15(21)10-16(17)22/h2-7,10H,8-9,11H2,1H3,(H,23,24).
What are the key properties of [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 385.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-5-methyl-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 88563712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).