2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide

C18H17N3O5S — CID 78795081

IUPAC2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCCCSc1ccccc1
InChIInChI=1S/C18H17N3O5S/c22-17(19-9-4-10-27-14-5-2-1-3-6-14)12-20-15-8-7-13(21(24)25)11-16(15)26-18(20)23/h1-3,5-8,11H,4,9-10,12H2,(H,19,22)
InChIKeyDRNCNQUCFZVZBQ-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.80
Rot. Bonds8

About 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide

2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 78795081) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID78795081
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCCCSc1ccccc1
InChIInChI=1S/C18H17N3O5S/c22-17(19-9-4-10-27-14-5-2-1-3-6-14)12-20-15-8-7-13(21(24)25)11-16(15)26-18(20)23/h1-3,5-8,11H,4,9-10,12H2,(H,19,22)
InChIKeyDRNCNQUCFZVZBQ-UHFFFAOYSA-N
XLogP2.80
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylmethoxypropyl)butanamide
CID 41365875
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 55368097
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-cyclopropyl-2-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 55366968
N-[(1S,2R)-2-methylcyclohexyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9427764

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide (CID 78795081) is 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide is O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCCCSc1ccccc1.
What is the InChIKey of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is DRNCNQUCFZVZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c22-17(19-9-4-10-27-14-5-2-1-3-6-14)12-20-15-8-7-13(21(24)25)11-16(15)26-18(20)23/h1-3,5-8,11H,4,9-10,12H2,(H,19,22).
What are the key properties of 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide?
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 387.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 78795081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).