2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide

C29H25F2N3O3S — CID 46057939

IUPAC2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccc(F)cc4)cs3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C29H25F2N3O3S/c1-18(35)34-13-12-20-6-11-24(14-25(20)28(34)21-4-9-23(31)10-5-21)37-16-27-33-26(17-38-27)29(36)32-15-19-2-7-22(30)8-3-19/h2-11,14,17,28H,12-13,15-16H2,1H3,(H,32,36)
InChIKeyNCNHTDLXBXPEGL-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.42
Rot. Bonds7

About 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide

2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46057939) has the molecular formula C29H25F2N3O3S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID46057939
Molecular FormulaC29H25F2N3O3S
Molecular Weight533.60 g/mol
Exact Mass533.16
IUPAC Name2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccc(F)cc4)cs3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C29H25F2N3O3S/c1-18(35)34-13-12-20-6-11-24(14-25(20)28(34)21-4-9-23(31)10-5-21)37-16-27-33-26(17-38-27)29(36)32-15-19-2-7-22(30)8-3-19/h2-11,14,17,28H,12-13,15-16H2,1H3,(H,32,36)
InChIKeyNCNHTDLXBXPEGL-UHFFFAOYSA-N
XLogP5.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 98239812
N-[(4-fluorophenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42867642
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 42860223
2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 98239801
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 42860162
N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 98239662
2-[[(1R)-1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 98373258
2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46057451
2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 46057636
2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 93334360
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 42860544
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42860584

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 46057939) is 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccc(F)cc4)cs3)cc2C1c1ccc(F)cc1.
What is the InChIKey of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NCNHTDLXBXPEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O3S/c1-18(35)34-13-12-20-6-11-24(14-25(20)28(34)21-4-9-23(31)10-5-21)37-16-27-33-26(17-38-27)29(36)32-15-19-2-7-22(30)8-3-19/h2-11,14,17,28H,12-13,15-16H2,1H3,(H,32,36).
What are the key properties of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46057939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).