N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide

C23H19BrN2O5S — CID 139582763

IUPACN-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(c1cc(-c2ccc3ccccc3c2)on1)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H19BrN2O5S/c24-22-8-7-19(30-22)13-26(18-9-10-32(28,29)14-18)23(27)20-12-21(31-25-20)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11-12,18H,9-10,13-14H2
InChIKeyUZGPYFLMBRLODQ-UHFFFAOYSA-N
MW515.39 g/mol
LogP4.68
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide

N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 139582763) has the molecular formula C23H19BrN2O5S and a molecular weight of 515.39 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID139582763
Molecular FormulaC23H19BrN2O5S
Molecular Weight515.39 g/mol
Exact Mass514.02
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(c1cc(-c2ccc3ccccc3c2)on1)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H19BrN2O5S/c24-22-8-7-19(30-22)13-26(18-9-10-32(28,29)14-18)23(27)20-12-21(31-25-20)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11-12,18H,9-10,13-14H2
InChIKeyUZGPYFLMBRLODQ-UHFFFAOYSA-N
XLogP4.68
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-[(5-phenylsulfanylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 73253906
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 42278598
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278605
N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 35180514
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 35127796
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280199
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
CID 41008428

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide (CID 139582763) is N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide is O=C(c1cc(-c2ccc3ccccc3c2)on1)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is UZGPYFLMBRLODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O5S/c24-22-8-7-19(30-22)13-26(18-9-10-32(28,29)14-18)23(27)20-12-21(31-25-20)17-6-5-15-3-1-2-4-16(15)11-17/h1-8,11-12,18H,9-10,13-14H2.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide?
N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 515.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 139582763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).