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

C31H24FN3O4S — CID 42866813

IUPACN-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1csc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1
InChIInChI=1S/C31H24FN3O4S/c32-22-9-11-23(12-10-22)33-30(36)26-19-40-28(34-26)18-39-24-13-8-20-14-15-35(31(37)27-7-4-16-38-27)29(25(20)17-24)21-5-2-1-3-6-21/h1-13,16-17,19,29H,14-15,18H2,(H,33,36)
InChIKeyPSVRPYRQXJQAQN-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.49
Rot. Bonds7

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

N-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (PubChem CID 42866813) has the molecular formula C31H24FN3O4S and a molecular weight of 553.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
PubChem CID42866813
Molecular FormulaC31H24FN3O4S
Molecular Weight553.62 g/mol
Exact Mass553.15
IUPAC NameN-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1csc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1
InChIInChI=1S/C31H24FN3O4S/c32-22-9-11-23(12-10-22)33-30(36)26-19-40-28(34-26)18-39-24-13-8-20-14-15-35(31(37)27-7-4-16-38-27)29(25(20)17-24)21-5-2-1-3-6-21/h1-13,16-17,19,29H,14-15,18H2,(H,33,36)
InChIKeyPSVRPYRQXJQAQN-UHFFFAOYSA-N
XLogP6.49
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860617
N-(4-methoxyphenyl)-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1,3-thiazole-4-carboxamide
CID 42859812
2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 98422255
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-benzyl-5-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860704
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 42860223
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-[[(1R)-2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 93334526
2-[[2-(cyclopentanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 46057512

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide (CID 42866813) is N-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(F)cc1)c1csc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccco2)CC3)n1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PSVRPYRQXJQAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O4S/c32-22-9-11-23(12-10-22)33-30(36)26-19-40-28(34-26)18-39-24-13-8-20-14-15-35(31(37)27-7-4-16-38-27)29(25(20)17-24)21-5-2-1-3-6-21/h1-13,16-17,19,29H,14-15,18H2,(H,33,36).
What are the key properties of N-(4-fluorophenyl)-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide?
N-(4-fluorophenyl)-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 553.62 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-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 42866813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).