N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

C16H13N5O4S — CID 45497454

IUPACN-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)on1
InChIInChI=1S/C16H13N5O4S/c1-10-7-15(25-20-10)17-14(22)9-26-16-6-5-13(18-19-16)11-3-2-4-12(8-11)21(23)24/h2-8H,9H2,1H3,(H,17,22)
InChIKeyURCLEQUTGOEGST-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.08
Rot. Bonds6

About N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 45497454) has the molecular formula C16H13N5O4S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID45497454
Molecular FormulaC16H13N5O4S
Molecular Weight371.38 g/mol
Exact Mass371.07
IUPAC NameN-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)on1
InChIInChI=1S/C16H13N5O4S/c1-10-7-15(25-20-10)17-14(22)9-26-16-6-5-13(18-19-16)11-3-2-4-12(8-11)21(23)24/h2-8H,9H2,1H3,(H,17,22)
InChIKeyURCLEQUTGOEGST-UHFFFAOYSA-N
XLogP3.08
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205910
N-(3-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502695
N-(3-fluoro-4-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8541966
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205900
N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 7502877
N-(furan-2-ylmethyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7254174
N-(3-nitrophenyl)-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 7222495
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
N-[(4-fluorophenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502709
N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 18562234
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (CID 45497454) is N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is Cc1cc(NC(=O)CSc2ccc(-c3cccc([N+](=O)[O-])c3)nn2)on1.
What is the InChIKey of N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is URCLEQUTGOEGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4S/c1-10-7-15(25-20-10)17-14(22)9-26-16-6-5-13(18-19-16)11-3-2-4-12(8-11)21(23)24/h2-8H,9H2,1H3,(H,17,22).
What are the key properties of N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 371.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 45497454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).