5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide

C18H16N2O5S — CID 122659863

IUPAC5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
SMILESCOCCCSC1=CC(=O)c2onc(C(=O)Nc3ccccc3)c2C1=O
InChIInChI=1S/C18H16N2O5S/c1-24-8-5-9-26-13-10-12(21)17-14(16(13)22)15(20-25-17)18(23)19-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,19,23)
InChIKeyORMFEAXKDVIZQB-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.96
Rot. Bonds7

About 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide

5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide (PubChem CID 122659863) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
PubChem CID122659863
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
SMILESCOCCCSC1=CC(=O)c2onc(C(=O)Nc3ccccc3)c2C1=O
InChIInChI=1S/C18H16N2O5S/c1-24-8-5-9-26-13-10-12(21)17-14(16(13)22)15(20-25-17)18(23)19-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,19,23)
InChIKeyORMFEAXKDVIZQB-UHFFFAOYSA-N
XLogP2.96
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-hydroxybutylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide
CID 122659858
5-[2-(methoxymethylamino)ethylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 123350962
5-[5-(methylcarbamoylamino)pentylsulfanyl]-4,7-dioxo-N-phenyl-2H-indazole-3-carboxamide
CID 122659834
methyl 7-hydroxy-4-oxo-5-[2-(phenylcarbamoylamino)ethylsulfanyl]-7H-1,2-benzoxazole-3-carboxylate
CID 123344818
N-(3-methoxypropyl)-N'-phenyloxamide
CID 3437698
N-[4-(3-methoxypropylamino)phenyl]benzamide
CID 112981031
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055
3,7-dimethyl-4,8-dioxo-N-phenylfuro[2,3-f][1,2]benzoxazole-6-carboxamide
CID 177373926
2-[3-(2-methoxyethoxy)propylamino]-N-phenylacetamide
CID 103605722
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
2-N-(3-methoxypropyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109133160

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide (CID 122659863) is 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide is COCCCSC1=CC(=O)c2onc(C(=O)Nc3ccccc3)c2C1=O.
What is the InChIKey of 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
The InChIKey is ORMFEAXKDVIZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-24-8-5-9-26-13-10-12(21)17-14(16(13)22)15(20-25-17)18(23)19-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,19,23).
What are the key properties of 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide?
5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfanyl)-4,7-dioxo-N-phenyl-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 122659863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).