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

C29H34FN3O3S — CID 42860460

IUPACN,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)CC(C)C)CC3)n1
InChIInChI=1S/C29H34FN3O3S/c1-5-32(6-2)29(35)25-18-37-26(31-25)17-36-23-11-10-20-12-13-33(27(34)14-19(3)4)28(24(20)16-23)21-8-7-9-22(30)15-21/h7-11,15-16,18-19,28H,5-6,12-14,17H2,1-4H3
InChIKeyKJIMMLWKOLWKPJ-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.86
Rot. Bonds9

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

N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42860460) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
PubChem CID42860460
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC NameN,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)CC(C)C)CC3)n1
InChIInChI=1S/C29H34FN3O3S/c1-5-32(6-2)29(35)25-18-37-26(31-25)17-36-23-11-10-20-12-13-33(27(34)14-19(3)4)28(24(20)16-23)21-8-7-9-22(30)15-21/h7-11,15-16,18-19,28H,5-6,12-14,17H2,1-4H3
InChIKeyKJIMMLWKOLWKPJ-UHFFFAOYSA-N
XLogP5.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 93334935
N,N-diethyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 93335764
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
2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46057908
N-(2-methoxyethyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 46057454
3-methyl-1-[7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 46058082
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
N,N-diethyl-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93337405
1-[(1R)-1-(3-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 93335851
N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860617
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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 42860460) is N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is CCN(CC)C(=O)c1csc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)CC(C)C)CC3)n1.
What is the InChIKey of N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KJIMMLWKOLWKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-5-32(6-2)29(35)25-18-37-26(31-25)17-36-23-11-10-20-12-13-33(27(34)14-19(3)4)28(24(20)16-23)21-8-7-9-22(30)15-21/h7-11,15-16,18-19,28H,5-6,12-14,17H2,1-4H3.
What are the key properties of N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42860460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).