2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide

C27H31N3O3S — CID 46057636

IUPAC2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)CC)CC3)n1
InChIInChI=1S/C27H31N3O3S/c1-4-13-28-27(32)23-17-34-24(29-23)16-33-21-11-10-19-12-14-30(25(31)5-2)26(22(19)15-21)20-8-6-18(3)7-9-20/h6-11,15,17,26H,4-5,12-14,16H2,1-3H3,(H,28,32)
InChIKeyGIARZQYONZQTAX-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.05
Rot. Bonds8

About 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide

2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 46057636) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID46057636
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCNC(=O)c1csc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)CC)CC3)n1
InChIInChI=1S/C27H31N3O3S/c1-4-13-28-27(32)23-17-34-24(29-23)16-33-21-11-10-19-12-14-30(25(31)5-2)26(22(19)15-21)20-8-6-18(3)7-9-20/h6-11,15,17,26H,4-5,12-14,16H2,1-3H3,(H,28,32)
InChIKeyGIARZQYONZQTAX-UHFFFAOYSA-N
XLogP5.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide with MolForge

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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,N-diethyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 93335764
N-(3-methylphenyl)-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42859953
2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 93334360
N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42867638
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-N-methyl-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 46058182
N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 93334809
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-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 93334935
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
CID 46058210
2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 93335287

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide (CID 46057636) is 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide is CCCNC(=O)c1csc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)CC)CC3)n1.
What is the InChIKey of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is GIARZQYONZQTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-4-13-28-27(32)23-17-34-24(29-23)16-33-21-11-10-19-12-14-30(25(31)5-2)26(22(19)15-21)20-8-6-18(3)7-9-20/h6-11,15,17,26H,4-5,12-14,16H2,1-3H3,(H,28,32).
What are the key properties of 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide?
2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46057636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).