N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide

C32H27N3O4S — CID 46058697

IUPACN-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2coc(COc3ccc4c(c3)C(c3ccccc3)N(C(=O)c3cccs3)CC4)n2)cc1
InChIInChI=1S/C32H27N3O4S/c1-21-9-12-24(13-10-21)33-31(36)27-19-39-29(34-27)20-38-25-14-11-22-15-16-35(32(37)28-8-5-17-40-28)30(26(22)18-25)23-6-3-2-4-7-23/h2-14,17-19,30H,15-16,20H2,1H3,(H,33,36)
InChIKeyYFFBPTGYNXUIRF-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.66
Rot. Bonds7

About N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide

N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 46058697) has the molecular formula C32H27N3O4S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
PubChem CID46058697
Molecular FormulaC32H27N3O4S
Molecular Weight549.65 g/mol
Exact Mass549.17
IUPAC NameN-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2coc(COc3ccc4c(c3)C(c3ccccc3)N(C(=O)c3cccs3)CC4)n2)cc1
InChIInChI=1S/C32H27N3O4S/c1-21-9-12-24(13-10-21)33-31(36)27-19-39-29(34-27)20-38-25-14-11-22-15-16-35(32(37)28-8-5-17-40-28)30(26(22)18-25)23-6-3-2-4-7-23/h2-14,17-19,30H,15-16,20H2,1H3,(H,33,36)
InChIKeyYFFBPTGYNXUIRF-UHFFFAOYSA-N
XLogP6.66
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93336591
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 46059063
2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 93337071
N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861164
2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93336049
N-(4-fluorophenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861044
N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860838
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
5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42860836
N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 98416856

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (CID 46058697) is N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is Cc1ccc(NC(=O)c2coc(COc3ccc4c(c3)C(c3ccccc3)N(C(=O)c3cccs3)CC4)n2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YFFBPTGYNXUIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4S/c1-21-9-12-24(13-10-21)33-31(36)27-19-39-29(34-27)20-38-25-14-11-22-15-16-35(32(37)28-8-5-17-40-28)30(26(22)18-25)23-6-3-2-4-7-23/h2-14,17-19,30H,15-16,20H2,1H3,(H,33,36).
What are the key properties of N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46058697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).