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

C31H32N4O3S — CID 46057451

IUPAC2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccncc4)cs3)cc2C1c1ccccc1
InChIInChI=1S/C31H32N4O3S/c1-21(2)16-29(36)35-15-12-23-8-9-25(17-26(23)30(35)24-6-4-3-5-7-24)38-19-28-34-27(20-39-28)31(37)33-18-22-10-13-32-14-11-22/h3-11,13-14,17,20-21,30H,12,15-16,18-19H2,1-2H3,(H,33,37)
InChIKeyIEMAWVAXZVVQRA-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.57
Rot. Bonds9

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

2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46057451) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID46057451
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccncc4)cs3)cc2C1c1ccccc1
InChIInChI=1S/C31H32N4O3S/c1-21(2)16-29(36)35-15-12-23-8-9-25(17-26(23)30(35)24-6-4-3-5-7-24)38-19-28-34-27(20-39-28)31(37)33-18-22-10-13-32-14-11-22/h3-11,13-14,17,20-21,30H,12,15-16,18-19H2,1-2H3,(H,33,37)
InChIKeyIEMAWVAXZVVQRA-UHFFFAOYSA-N
XLogP5.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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-[[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
N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 46067210
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
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,N-diethyl-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860460
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-[[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
N-(4-methoxyphenyl)-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1,3-thiazole-4-carboxamide
CID 42859812
N-ethyl-2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 92997501

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is CC(C)CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccncc4)cs3)cc2C1c1ccccc1.
What is the InChIKey of 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IEMAWVAXZVVQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-21(2)16-29(36)35-15-12-23-8-9-25(17-26(23)30(35)24-6-4-3-5-7-24)38-19-28-34-27(20-39-28)31(37)33-18-22-10-13-32-14-11-22/h3-11,13-14,17,20-21,30H,12,15-16,18-19H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46057451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).