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

C29H29N3O4S — CID 42860617

IUPACN,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1
InChIInChI=1S/C29H29N3O4S/c1-3-31(4-2)28(33)24-19-37-26(30-24)18-36-22-13-12-20-14-15-32(29(34)25-11-8-16-35-25)27(23(20)17-22)21-9-6-5-7-10-21/h5-13,16-17,19,27H,3-4,14-15,18H2,1-2H3
InChIKeyJUCAWTBKUSVVPP-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.59
Rot. Bonds8

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

N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42860617) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
PubChem CID42860617
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC NameN,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1
InChIInChI=1S/C29H29N3O4S/c1-3-31(4-2)28(33)24-19-37-26(30-24)18-36-22-13-12-20-14-15-32(29(34)25-11-8-16-35-25)27(23(20)17-22)21-9-6-5-7-10-21/h5-13,16-17,19,27H,3-4,14-15,18H2,1-2H3
InChIKeyJUCAWTBKUSVVPP-UHFFFAOYSA-N
XLogP5.59
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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
N-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42866813
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
[(1S)-1-(4-fluorophenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(furan-2-yl)methanone
CID 98406902
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-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,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-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
CID 98422243
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 98424250
2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 42861147
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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is CCN(CC)C(=O)c1csc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1.
What is the InChIKey of N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JUCAWTBKUSVVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-3-31(4-2)28(33)24-19-37-26(30-24)18-36-22-13-12-20-14-15-32(29(34)25-11-8-16-35-25)27(23(20)17-22)21-9-6-5-7-10-21/h5-13,16-17,19,27H,3-4,14-15,18H2,1-2H3.
What are the key properties of N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42860617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).